Molecule SMILES: CC1(CC(=O)N1)C=O
Rotational constants A, B, C (GHz): 4.60631, 1.34925, 1.25025
Dipole moment mu (Debye): 1.5338
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 971.524
Zero-point vibrational energy (Hartree): 0.116833
Internal energy at 0 K (Hartree): -399.834367
Internal energy at 298.15 K (Hartree): -399.826323
Enthalpy at 298.15 K (Hartree): -399.825378
Free energy at 298.15 K (Hartree): -399.867141
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1496.971037693
Atomization energy at 298.15 K (kcal/mol): -1505.254784002
Atomization enthalpy at 298.15 K (kcal/mol): -1513.551708
Atomization free energy at 298.15 K (kcal/mol): -1396.9015499541