Molecule SMILES: CC1(CC=O)CC=CC1
Rotational constants A, B, C (GHz): 3.62708, 0.97396, 0.93758
Dipole moment mu (Debye): 2.7766
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1334.6617
Zero-point vibrational energy (Hartree): 0.181338
Internal energy at 0 K (Hartree): -387.115749
Internal energy at 298.15 K (Hartree): -387.106538
Enthalpy at 298.15 K (Hartree): -387.105594
Free energy at 298.15 K (Hartree): -387.150202
Heat capacity at 298.15 K (cal/mol K): 34.581
Atomization energy at 0 K (kcal/mol): -2054.287508462
Atomization energy at 298.15 K (kcal/mol): -2067.1721507591
Atomization enthalpy at 298.15 K (kcal/mol): -2079.027050787
Atomization free energy at 298.15 K (kcal/mol): -1913.28121609