Molecule SMILES: CC1(CCC=C1C=O)C
Rotational constants A, B, C (GHz): 2.28418, 1.5222, 1.15277
Dipole moment mu (Debye): 3.2413
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1164.3742
Zero-point vibrational energy (Hartree): 0.181645
Internal energy at 0 K (Hartree): -387.130999
Internal energy at 298.15 K (Hartree): -387.121725
Enthalpy at 298.15 K (Hartree): -387.120781
Free energy at 298.15 K (Hartree): -387.164651
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -2063.857020712
Atomization energy at 298.15 K (kcal/mol): -2076.7021299421
Atomization enthalpy at 298.15 K (kcal/mol): -2088.55702997
Atomization free energy at 298.15 K (kcal/mol): -1922.3480936311