Molecule SMILES: CC1COC1C1CN1C
Rotational constants A, B, C (GHz): 2.96533, 1.1384, 0.9058
Dipole moment mu (Debye): 2.4464
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1363.2002
Zero-point vibrational energy (Hartree): 0.193381
Internal energy at 0 K (Hartree): -404.294422
Internal energy at 298.15 K (Hartree): -404.284801
Enthalpy at 298.15 K (Hartree): -404.283857
Free energy at 298.15 K (Hartree): -404.329811
Heat capacity at 298.15 K (cal/mol K): 35.212
Atomization energy at 0 K (kcal/mol): -2017.4596327611
Atomization energy at 298.15 K (kcal/mol): -2030.9749216031
Atomization enthalpy at 298.15 K (kcal/mol): -2043.422817636
Atomization free energy at 298.15 K (kcal/mol): -1870.047101008