Molecule SMILES: CC(=O)C1(C)CCC=C1
Rotational constants A, B, C (GHz): 2.35795, 1.34239, 1.31035
Dipole moment mu (Debye): 2.4029
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1155.747
Zero-point vibrational energy (Hartree): 0.181238
Internal energy at 0 K (Hartree): -387.129357
Internal energy at 298.15 K (Hartree): -387.119835
Enthalpy at 298.15 K (Hartree): -387.118891
Free energy at 298.15 K (Hartree): -387.164013
Heat capacity at 298.15 K (cal/mol K): 35.526
Atomization energy at 0 K (kcal/mol): -2062.8266509341
Atomization energy at 298.15 K (kcal/mol): -2075.5161379321
Atomization enthalpy at 298.15 K (kcal/mol): -2087.37103796
Atomization free energy at 298.15 K (kcal/mol): -1921.947742889