Molecule SMILES: N=C1CC2CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.00218, 1.43848, 1.41497
Dipole moment mu (Debye): 3.0113
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 982.9149
Zero-point vibrational energy (Hartree): 0.125642
Internal energy at 0 K (Hartree): -437.896109
Internal energy at 298.15 K (Hartree): -437.888928
Enthalpy at 298.15 K (Hartree): -437.887984
Free energy at 298.15 K (Hartree): -437.928123
Heat capacity at 298.15 K (cal/mol K): 27.837
Atomization energy at 0 K (kcal/mol): -1631.8666474231
Atomization energy at 298.15 K (kcal/mol): -1641.5811142521
Atomization enthalpy at 298.15 K (kcal/mol): -1650.471034255
Atomization free energy at 298.15 K (kcal/mol): -1522.1931344391