Molecule SMILES: CC1CC1(CCO)C=O
Rotational constants A, B, C (GHz): 2.03668, 1.09895, 0.81536
Dipole moment mu (Debye): 2.2387
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1469.3685
Zero-point vibrational energy (Hartree): 0.179837
Internal energy at 0 K (Hartree): -424.224846
Internal energy at 298.15 K (Hartree): -424.214427
Enthalpy at 298.15 K (Hartree): -424.213482
Free energy at 298.15 K (Hartree): -424.260608
Heat capacity at 298.15 K (cal/mol K): 37.338
Atomization energy at 0 K (kcal/mol): -1986.0710050721
Atomization energy at 298.15 K (kcal/mol): -1998.1969889881
Atomization enthalpy at 298.15 K (kcal/mol): -2010.051261507
Atomization free energy at 298.15 K (kcal/mol): -1845.6300983091