Molecule SMILES: C1OC1C12CC1C1CN21
Rotational constants A, B, C (GHz): 4.16654, 1.23175, 1.14162
Dipole moment mu (Debye): 1.2992
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1107.3805
Zero-point vibrational energy (Hartree): 0.147652
Internal energy at 0 K (Hartree): -401.830355
Internal energy at 298.15 K (Hartree): -401.822904
Enthalpy at 298.15 K (Hartree): -401.821959
Free energy at 298.15 K (Hartree): -401.862514
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1726.9386534861
Atomization energy at 298.15 K (kcal/mol): -1738.2614258821
Atomization enthalpy at 298.15 K (kcal/mol): -1748.336710386
Atomization free energy at 298.15 K (kcal/mol): -1604.241191207