Molecule SMILES: C1CC(C1)C(=O)CC=O
Rotational constants A, B, C (GHz): 3.18296, 0.92951, 0.79687
Dipole moment mu (Debye): 2.7107
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1457.7518
Zero-point vibrational energy (Hartree): 0.157245
Internal energy at 0 K (Hartree): -423.042277
Internal energy at 298.15 K (Hartree): -423.032841
Enthalpy at 298.15 K (Hartree): -423.031897
Free energy at 298.15 K (Hartree): -423.078983
Heat capacity at 298.15 K (cal/mol K): 32.902
Atomization energy at 0 K (kcal/mol): -1871.8499343651
Atomization energy at 298.15 K (kcal/mol): -1882.8156541401
Atomization enthalpy at 298.15 K (kcal/mol): -1893.484562158
Atomization free energy at 298.15 K (kcal/mol): -1745.3723578701