Molecule SMILES: CCC1(CC=O)CC1C
Rotational constants A, B, C (GHz): 2.01992, 1.14747, 0.92817
Dipole moment mu (Debye): 2.7496
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1418.7136
Zero-point vibrational energy (Hartree): 0.202889
Internal energy at 0 K (Hartree): -388.296678
Internal energy at 298.15 K (Hartree): -388.28591
Enthalpy at 298.15 K (Hartree): -388.284966
Free energy at 298.15 K (Hartree): -388.333682
Heat capacity at 298.15 K (cal/mol K): 38.721
Atomization energy at 0 K (kcal/mol): -2167.479464409
Atomization energy at 298.15 K (kcal/mol): -2181.1641806811
Atomization enthalpy at 298.15 K (kcal/mol): -2194.205072719
Atomization free energy at 298.15 K (kcal/mol): -2014.7029857241