Molecule SMILES: N=C1OC2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.46822, 1.66739, 1.2682
Dipole moment mu (Debye): 3.7337
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1007.6574
Zero-point vibrational energy (Hartree): 0.124085
Internal energy at 0 K (Hartree): -437.873095
Internal energy at 298.15 K (Hartree): -437.865419
Enthalpy at 298.15 K (Hartree): -437.864475
Free energy at 298.15 K (Hartree): -437.905974
Heat capacity at 298.15 K (cal/mol K): 28.423
Atomization energy at 0 K (kcal/mol): -1617.425155297
Atomization energy at 298.15 K (kcal/mol): -1626.829005171
Atomization enthalpy at 298.15 K (kcal/mol): -1635.718925174
Atomization free energy at 298.15 K (kcal/mol): -1508.294437598