Molecule SMILES: C1C2CC1C21COCO1
Rotational constants A, B, C (GHz): 3.8162, 1.43126, 1.21558
Dipole moment mu (Debye): 1.231
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.3444
Electronic spatial extent r2 (Bohr^2): 1050.8804
Zero-point vibrational energy (Hartree): 0.161389
Internal energy at 0 K (Hartree): -422.970842
Internal energy at 298.15 K (Hartree): -422.96371
Enthalpy at 298.15 K (Hartree): -422.962766
Free energy at 298.15 K (Hartree): -423.002856
Heat capacity at 298.15 K (cal/mol K): 28.343
Atomization energy at 0 K (kcal/mol): -1827.0238289501
Atomization energy at 298.15 K (kcal/mol): -1839.4353294611
Atomization enthalpy at 298.15 K (kcal/mol): -1850.104237479
Atomization free energy at 298.15 K (kcal/mol): -1697.6019802271