Molecule SMILES: CC1(O)CC(C1)C=O
Rotational constants A, B, C (GHz): 4.91296, 1.11173, 1.06636
Dipole moment mu (Debye): 3.4253
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1141.7052
Zero-point vibrational energy (Hartree): 0.15147
Internal energy at 0 K (Hartree): -384.943961
Internal energy at 298.15 K (Hartree): -384.935398
Enthalpy at 298.15 K (Hartree): -384.934453
Free energy at 298.15 K (Hartree): -384.977068
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1714.0038104691
Atomization energy at 298.15 K (kcal/mol): -1724.628165348
Atomization enthalpy at 298.15 K (kcal/mol): -1734.704077361
Atomization free energy at 298.15 K (kcal/mol): -1594.394947488