Molecule SMILES: COC1C2CN2C1C
Rotational constants A, B, C (GHz): 3.30451, 1.81676, 1.43277
Dipole moment mu (Debye): 1.747
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 944.96
Zero-point vibrational energy (Hartree): 0.165118
Internal energy at 0 K (Hartree): -365.004313
Internal energy at 298.15 K (Hartree): -364.996108
Enthalpy at 298.15 K (Hartree): -364.995164
Free energy at 298.15 K (Hartree): -365.03679
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -1739.6042951421
Atomization energy at 298.15 K (kcal/mol): -1751.341850987
Atomization enthalpy at 298.15 K (kcal/mol): -1762.011386514
Atomization free energy at 298.15 K (kcal/mol): -1612.862537358