Molecule SMILES: C1CC2(CC2)OC1=O
Rotational constants A, B, C (GHz): 4.4304, 1.66232, 1.38164
Dipole moment mu (Debye): 4.1862
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 904.4651
Zero-point vibrational energy (Hartree): 0.131254
Internal energy at 0 K (Hartree): -383.777504
Internal energy at 298.15 K (Hartree): -383.770622
Enthalpy at 298.15 K (Hartree): -383.769678
Free energy at 298.15 K (Hartree): -383.8087
Heat capacity at 298.15 K (cal/mol K): 26.497
Atomization energy at 0 K (kcal/mol): -1609.8931647701
Atomization energy at 298.15 K (kcal/mol): -1619.79525679
Atomization enthalpy at 298.15 K (kcal/mol): -1628.685804302
Atomization free energy at 298.15 K (kcal/mol): -1502.456093862