Molecule SMILES: O=CCC1CC1C1CC1
Rotational constants A, B, C (GHz): 3.92886, 0.73491, 0.66186
Dipole moment mu (Debye): 2.9367
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1709.0219
Zero-point vibrational energy (Hartree): 0.181102
Internal energy at 0 K (Hartree): -387.070744
Internal energy at 298.15 K (Hartree): -387.061218
Enthalpy at 298.15 K (Hartree): -387.060274
Free energy at 298.15 K (Hartree): -387.106679
Heat capacity at 298.15 K (cal/mol K): 34.591
Atomization energy at 0 K (kcal/mol): -2026.046465917
Atomization energy at 298.15 K (kcal/mol): -2038.7334428791
Atomization enthalpy at 298.15 K (kcal/mol): -2050.588342907
Atomization free energy at 298.15 K (kcal/mol): -1885.9701418831