Molecule SMILES: C1CC12CC=CC(=O)C2
Rotational constants A, B, C (GHz): 2.75816, 1.4544, 1.09817
Dipole moment mu (Debye): 3.609
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1134.4309
Zero-point vibrational energy (Hartree): 0.160496
Internal energy at 0 K (Hartree): -385.918245
Internal energy at 298.15 K (Hartree): -385.910445
Enthalpy at 298.15 K (Hartree): -385.909501
Free energy at 298.15 K (Hartree): -385.950534
Heat capacity at 298.15 K (cal/mol K): 30.977
Atomization energy at 0 K (kcal/mol): -1930.6945908401
Atomization energy at 298.15 K (kcal/mol): -1942.687542848
Atomization enthalpy at 298.15 K (kcal/mol): -1953.356450866
Atomization free energy at 298.15 K (kcal/mol): -1801.701330764