Molecule SMILES: CC1CC2C1C2(O)CO
Rotational constants A, B, C (GHz): 4.00668, 0.97704, 0.95766
Dipole moment mu (Debye): 2.0139
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1344.2734
Zero-point vibrational energy (Hartree): 0.181459
Internal energy at 0 K (Hartree): -424.192281
Internal energy at 298.15 K (Hartree): -424.182912
Enthalpy at 298.15 K (Hartree): -424.181968
Free energy at 298.15 K (Hartree): -424.225974
Heat capacity at 298.15 K (cal/mol K): 36.042
Atomization energy at 0 K (kcal/mol): -1965.6361744871
Atomization energy at 298.15 K (kcal/mol): -1978.4210428531
Atomization enthalpy at 298.15 K (kcal/mol): -1990.275942881
Atomization free energy at 298.15 K (kcal/mol): -1823.8969516031