Molecule SMILES: CC1(CCCC=C1)C=O
Rotational constants A, B, C (GHz): 2.31155, 1.44674, 1.22931
Dipole moment mu (Debye): 2.4047
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1151.9923
Zero-point vibrational energy (Hartree): 0.182681
Internal energy at 0 K (Hartree): -387.12532
Internal energy at 298.15 K (Hartree): -387.11644
Enthalpy at 298.15 K (Hartree): -387.115496
Free energy at 298.15 K (Hartree): -387.158659
Heat capacity at 298.15 K (cal/mol K): 34.217
Atomization energy at 0 K (kcal/mol): -2060.2933971011
Atomization energy at 298.15 K (kcal/mol): -2073.3857448771
Atomization enthalpy at 298.15 K (kcal/mol): -2085.240644905
Atomization free energy at 298.15 K (kcal/mol): -1918.5880597031