Molecule SMILES: CC1=NC2CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.16692, 1.41934, 1.40973
Dipole moment mu (Debye): 2.8036
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 997.9159
Zero-point vibrational energy (Hartree): 0.124722
Internal energy at 0 K (Hartree): -437.893907
Internal energy at 298.15 K (Hartree): -437.886428
Enthalpy at 298.15 K (Hartree): -437.885484
Free energy at 298.15 K (Hartree): -437.925841
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1630.4848726051
Atomization energy at 298.15 K (kcal/mol): -1640.0123417521
Atomization enthalpy at 298.15 K (kcal/mol): -1648.902261755
Atomization free energy at 298.15 K (kcal/mol): -1520.761158901