Molecule SMILES: OC1CC23CC(C12)C3=O
Rotational constants A, B, C (GHz): 3.85465, 1.32722, 1.2182
Dipole moment mu (Debye): 3.7382
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1034.291
Zero-point vibrational energy (Hartree): 0.135905
Internal energy at 0 K (Hartree): -421.720933
Internal energy at 298.15 K (Hartree): -421.713475
Enthalpy at 298.15 K (Hartree): -421.712531
Free energy at 298.15 K (Hartree): -421.752592
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1670.5463021831
Atomization energy at 298.15 K (kcal/mol): -1680.9761292721
Atomization enthalpy at 298.15 K (kcal/mol): -1690.45904528
Atomization free energy at 298.15 K (kcal/mol): -1554.272649537