Molecule SMILES: CC1=C(CCC1=NO)N
Rotational constants A, B, C (GHz): 2.68394, 1.34928, 0.91526
Dipole moment mu (Debye): 3.1384
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1258.6955
Zero-point vibrational energy (Hartree): 0.1591
Internal energy at 0 K (Hartree): -419.199131
Internal energy at 298.15 K (Hartree): -419.189554
Enthalpy at 298.15 K (Hartree): -419.18861
Free energy at 298.15 K (Hartree): -419.23382
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -1809.4021212121
Atomization energy at 298.15 K (kcal/mol): -1820.2787347091
Atomization enthalpy at 298.15 K (kcal/mol): -1830.947642727
Atomization free energy at 298.15 K (kcal/mol): -1681.298668898