Molecule SMILES: CCC1CC(=O)C1C
Rotational constants A, B, C (GHz): 3.11618, 1.46042, 1.15137
Dipole moment mu (Debye): 2.8173
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1115.6576
Zero-point vibrational energy (Hartree): 0.175386
Internal energy at 0 K (Hartree): -349.024735
Internal energy at 298.15 K (Hartree): -349.015733
Enthalpy at 298.15 K (Hartree): -349.014788
Free energy at 298.15 K (Hartree): -349.058474
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1901.0234552841
Atomization energy at 298.15 K (kcal/mol): -1913.1500667091
Atomization enthalpy at 298.15 K (kcal/mol): -1924.411970732
Atomization free energy at 298.15 K (kcal/mol): -1768.696239891