Molecule SMILES: C1CC2(CC2)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.49596, 1.74654, 1.16553
Dipole moment mu (Debye): 3.5128
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1079.6975
Zero-point vibrational energy (Hartree): 0.161038
Internal energy at 0 K (Hartree): -385.92306
Internal energy at 298.15 K (Hartree): -385.915292
Enthalpy at 298.15 K (Hartree): -385.914348
Free energy at 298.15 K (Hartree): -385.955257
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1933.7160466751
Atomization energy at 298.15 K (kcal/mol): -1945.729078971
Atomization enthalpy at 298.15 K (kcal/mol): -1956.397986989
Atomization free energy at 298.15 K (kcal/mol): -1804.665055771