Molecule SMILES: O=C1C2CC1C1CCC21
Rotational constants A, B, C (GHz): 2.64035, 1.8204, 1.58159
Dipole moment mu (Debye): 2.9286
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 942.1012
Zero-point vibrational energy (Hartree): 0.161989
Internal energy at 0 K (Hartree): -385.882057
Internal energy at 298.15 K (Hartree): -385.875176
Enthalpy at 298.15 K (Hartree): -385.874232
Free energy at 298.15 K (Hartree): -385.913212
Heat capacity at 298.15 K (cal/mol K): 28.392
Atomization energy at 0 K (kcal/mol): -1907.986295148
Atomization energy at 298.15 K (kcal/mol): -1920.555927927
Atomization enthalpy at 298.15 K (kcal/mol): -1931.224835945
Atomization free energy at 298.15 K (kcal/mol): -1778.281439866