Molecule SMILES: CC1(CCC(=C1)C=O)C
Rotational constants A, B, C (GHz): 3.47487, 0.97079, 0.9167
Dipole moment mu (Debye): 3.4969
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1381.7792
Zero-point vibrational energy (Hartree): 0.181491
Internal energy at 0 K (Hartree): -387.13121
Internal energy at 298.15 K (Hartree): -387.121831
Enthalpy at 298.15 K (Hartree): -387.120887
Free energy at 298.15 K (Hartree): -387.165223
Heat capacity at 298.15 K (cal/mol K): 35.348
Atomization energy at 0 K (kcal/mol): -2063.9894251111
Atomization energy at 298.15 K (kcal/mol): -2076.7686458961
Atomization enthalpy at 298.15 K (kcal/mol): -2088.623545924
Atomization free energy at 298.15 K (kcal/mol): -1922.7070287791