Molecule SMILES: OC1CC2CC2C11CO1
Rotational constants A, B, C (GHz): 2.32437, 1.73519, 1.34075
Dipole moment mu (Debye): 2.3783
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1027.9696
Zero-point vibrational energy (Hartree): 0.159465
Internal energy at 0 K (Hartree): -422.997613
Internal energy at 298.15 K (Hartree): -422.98947
Enthalpy at 298.15 K (Hartree): -422.988526
Free energy at 298.15 K (Hartree): -423.03025
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1843.8228723891
Atomization energy at 298.15 K (kcal/mol): -1855.599961301
Atomization enthalpy at 298.15 K (kcal/mol): -1866.268869319
Atomization free energy at 298.15 K (kcal/mol): -1714.7919617731