Molecule SMILES: C1CC1(CO)C(=O)C=O
Rotational constants A, B, C (GHz): 1.98898, 1.60746, 1.14245
Dipole moment mu (Debye): 2.6716
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1118.8886
Zero-point vibrational energy (Hartree): 0.133314
Internal energy at 0 K (Hartree): -458.959527
Internal energy at 298.15 K (Hartree): -458.95015
Enthalpy at 298.15 K (Hartree): -458.949206
Free energy at 298.15 K (Hartree): -458.994478
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1683.5903317661
Atomization energy at 298.15 K (kcal/mol): -1692.815341575
Atomization enthalpy at 298.15 K (kcal/mol): -1702.298257583
Atomization free energy at 298.15 K (kcal/mol): -1569.126415076