Molecule SMILES: O=CC1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.48501, 1.71746, 1.26335
Dipole moment mu (Debye): 2.8459
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1010.5562
Zero-point vibrational energy (Hartree): 0.136722
Internal energy at 0 K (Hartree): -421.841645
Internal energy at 298.15 K (Hartree): -421.834242
Enthalpy at 298.15 K (Hartree): -421.833298
Free energy at 298.15 K (Hartree): -421.873813
Heat capacity at 298.15 K (cal/mol K): 28.372
Atomization energy at 0 K (kcal/mol): -1746.2941685911
Atomization energy at 298.15 K (kcal/mol): -1756.7585086751
Atomization enthalpy at 298.15 K (kcal/mol): -1766.241424683
Atomization free energy at 298.15 K (kcal/mol): -1630.339918026