Molecule SMILES: O=CCC12CC1CC2
Rotational constants A, B, C (GHz): 4.83885, 1.2407, 1.12495
Dipole moment mu (Debye): 2.7075
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1083.9426
Zero-point vibrational energy (Hartree): 0.153192
Internal energy at 0 K (Hartree): -347.78595
Internal energy at 298.15 K (Hartree): -347.778129
Enthalpy at 298.15 K (Hartree): -347.777185
Free energy at 298.15 K (Hartree): -347.818992
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1751.5263386331
Atomization energy at 298.15 K (kcal/mol): -1762.616932699
Atomization enthalpy at 298.15 K (kcal/mol): -1772.693472221
Atomization free energy at 298.15 K (kcal/mol): -1632.132711239