Molecule SMILES: CC1CC(C=O)=CC1C
Rotational constants A, B, C (GHz): 3.01081, 1.06272, 0.86453
Dipole moment mu (Debye): 3.4976
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1392.2423
Zero-point vibrational energy (Hartree): 0.182075
Internal energy at 0 K (Hartree): -387.128951
Internal energy at 298.15 K (Hartree): -387.119662
Enthalpy at 298.15 K (Hartree): -387.118717
Free energy at 298.15 K (Hartree): -387.162962
Heat capacity at 298.15 K (cal/mol K): 34.849
Atomization energy at 0 K (kcal/mol): -2062.57188228
Atomization energy at 298.15 K (kcal/mol): -2075.4075788751
Atomization enthalpy at 298.15 K (kcal/mol): -2087.261851394
Atomization free energy at 298.15 K (kcal/mol): -1921.2882309301