Molecule SMILES: O=CCC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.01663, 1.07354, 0.99496
Dipole moment mu (Debye): 2.9485
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1226.2666
Zero-point vibrational energy (Hartree): 0.15946
Internal energy at 0 K (Hartree): -385.844635
Internal energy at 298.15 K (Hartree): -385.83683
Enthalpy at 298.15 K (Hartree): -385.835886
Free energy at 298.15 K (Hartree): -385.878254
Heat capacity at 298.15 K (cal/mol K): 29.85
Atomization energy at 0 K (kcal/mol): -1884.50365335
Atomization energy at 298.15 K (kcal/mol): -1896.4934678131
Atomization enthalpy at 298.15 K (kcal/mol): -1907.162375831
Atomization free energy at 298.15 K (kcal/mol): -1756.344980244