Molecule SMILES: CC1CCCC=C1C=O
Rotational constants A, B, C (GHz): 2.60098, 1.33183, 0.95713
Dipole moment mu (Debye): 3.4301
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1271.19
Zero-point vibrational energy (Hartree): 0.183609
Internal energy at 0 K (Hartree): -387.134829
Internal energy at 298.15 K (Hartree): -387.126117
Enthalpy at 298.15 K (Hartree): -387.125173
Free energy at 298.15 K (Hartree): -387.168096
Heat capacity at 298.15 K (cal/mol K): 33.541
Atomization energy at 0 K (kcal/mol): -2066.2603801821
Atomization energy at 298.15 K (kcal/mol): -2079.4581494701
Atomization enthalpy at 298.15 K (kcal/mol): -2091.313049498
Atomization free energy at 298.15 K (kcal/mol): -1924.5098621361