Molecule SMILES: N=C1CC(=O)COCO1
Rotational constants A, B, C (GHz): 2.25733, 1.72371, 1.07773
Dipole moment mu (Debye): 3.1204
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1079.1554
Zero-point vibrational energy (Hartree): 0.124841
Internal energy at 0 K (Hartree): -475.038421
Internal energy at 298.15 K (Hartree): -475.030504
Enthalpy at 298.15 K (Hartree): -475.02956
Free energy at 298.15 K (Hartree): -475.071755
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1584.4928554681
Atomization energy at 298.15 K (kcal/mol): -1593.744848164
Atomization enthalpy at 298.15 K (kcal/mol): -1602.634768167
Atomization free energy at 298.15 K (kcal/mol): -1475.391630692