Molecule SMILES: CC1(CCC(=O)C=C1)C
Rotational constants A, B, C (GHz): 3.16651, 1.16334, 1.05654
Dipole moment mu (Debye): 3.7393
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1240.8008
Zero-point vibrational energy (Hartree): 0.182635
Internal energy at 0 K (Hartree): -387.13994
Internal energy at 298.15 K (Hartree): -387.131053
Enthalpy at 298.15 K (Hartree): -387.130109
Free energy at 298.15 K (Hartree): -387.173056
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -2069.4675786811
Atomization energy at 298.15 K (kcal/mol): -2082.5555338941
Atomization enthalpy at 298.15 K (kcal/mol): -2094.410433922
Atomization free energy at 298.15 K (kcal/mol): -1927.622306776