Molecule SMILES: OC1C2CCC12C1CO1
Rotational constants A, B, C (GHz): 2.9266, 1.29624, 1.13454
Dipole moment mu (Debye): 0.9633
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1147.5458
Zero-point vibrational energy (Hartree): 0.159064
Internal energy at 0 K (Hartree): -422.966114
Internal energy at 298.15 K (Hartree): -422.957755
Enthalpy at 298.15 K (Hartree): -422.956811
Free energy at 298.15 K (Hartree): -422.999193
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1824.0569663981
Atomization energy at 298.15 K (kcal/mol): -1835.6985133661
Atomization enthalpy at 298.15 K (kcal/mol): -1846.367421384
Atomization free energy at 298.15 K (kcal/mol): -1695.3034147601