Molecule SMILES: CN1C2C(O)C1C21CO1
Rotational constants A, B, C (GHz): 2.55803, 1.63744, 1.14584
Dipole moment mu (Debye): 3.0872
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1077.5404
Zero-point vibrational energy (Hartree): 0.146659
Internal energy at 0 K (Hartree): -438.972339
Internal energy at 298.15 K (Hartree): -438.964404
Enthalpy at 298.15 K (Hartree): -438.963459
Free energy at 298.15 K (Hartree): -439.004409
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1679.359038579
Atomization energy at 298.15 K (kcal/mol): -1690.37746911
Atomization enthalpy at 298.15 K (kcal/mol): -1700.452753614
Atomization free energy at 298.15 K (kcal/mol): -1556.349704327