Molecule SMILES: CC1=CC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.31128, 1.74497, 1.10496
Dipole moment mu (Debye): 4.1086
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1122.8361
Zero-point vibrational energy (Hartree): 0.160232
Internal energy at 0 K (Hartree): -385.92747
Internal energy at 298.15 K (Hartree): -385.919338
Enthalpy at 298.15 K (Hartree): -385.918394
Free energy at 298.15 K (Hartree): -385.960534
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1936.4833613651
Atomization energy at 298.15 K (kcal/mol): -1948.267980385
Atomization enthalpy at 298.15 K (kcal/mol): -1958.936888403
Atomization free energy at 298.15 K (kcal/mol): -1807.976420764