Molecule SMILES: CC1C2C1N1CC1C2O
Rotational constants A, B, C (GHz): 2.56016, 1.59213, 1.22874
Dipole moment mu (Debye): 1.1354
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1092.8059
Zero-point vibrational energy (Hartree): 0.171786
Internal energy at 0 K (Hartree): -403.102297
Internal energy at 298.15 K (Hartree): -403.094131
Enthalpy at 298.15 K (Hartree): -403.093187
Free energy at 298.15 K (Hartree): -403.134567
Heat capacity at 298.15 K (cal/mol K): 32.475
Atomization energy at 0 K (kcal/mol): -1897.2420860501
Atomization energy at 298.15 K (kcal/mol): -1909.8932949991
Atomization enthalpy at 298.15 K (kcal/mol): -1921.155199022
Atomization free energy at 298.15 K (kcal/mol): -1761.243315498