Molecule SMILES: CC1(CCC1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.46967, 1.3383, 1.14972
Dipole moment mu (Debye): 1.2775
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1160.5343
Zero-point vibrational energy (Hartree): 0.156923
Internal energy at 0 K (Hartree): -423.037742
Internal energy at 298.15 K (Hartree): -423.028343
Enthalpy at 298.15 K (Hartree): -423.027399
Free energy at 298.15 K (Hartree): -423.072269
Heat capacity at 298.15 K (cal/mol K): 33.986
Atomization energy at 0 K (kcal/mol): -1869.0041810501
Atomization energy at 298.15 K (kcal/mol): -1879.9931186581
Atomization enthalpy at 298.15 K (kcal/mol): -1890.662026676
Atomization free energy at 298.15 K (kcal/mol): -1741.1592624441