Molecule SMILES: CCC1CC=CC1C=O
Rotational constants A, B, C (GHz): 1.97847, 1.43111, 0.90912
Dipole moment mu (Debye): 2.8898
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1328.5885
Zero-point vibrational energy (Hartree): 0.182056
Internal energy at 0 K (Hartree): -387.115692
Internal energy at 298.15 K (Hartree): -387.106375
Enthalpy at 298.15 K (Hartree): -387.105431
Free energy at 298.15 K (Hartree): -387.150525
Heat capacity at 298.15 K (cal/mol K): 34.247
Atomization energy at 0 K (kcal/mol): -2054.2517404491
Atomization energy at 298.15 K (kcal/mol): -2067.0698667921
Atomization enthalpy at 298.15 K (kcal/mol): -2078.92476682
Atomization free energy at 298.15 K (kcal/mol): -1913.4839014971