Molecule SMILES: CC12COCC1(N2)C=O
Rotational constants A, B, C (GHz): 2.3625, 1.61917, 1.18134
Dipole moment mu (Debye): 2.5542
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1079.8507
Zero-point vibrational energy (Hartree): 0.147453
Internal energy at 0 K (Hartree): -439.080347
Internal energy at 298.15 K (Hartree): -439.071986
Enthalpy at 298.15 K (Hartree): -439.071042
Free energy at 298.15 K (Hartree): -439.113194
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -1747.1350306511
Atomization energy at 298.15 K (kcal/mol): -1757.886142348
Atomization enthalpy at 298.15 K (kcal/mol): -1767.962054361
Atomization free energy at 298.15 K (kcal/mol): -1624.6132708921