Molecule SMILES: CC1C2CC2OC1CO
Rotational constants A, B, C (GHz): 2.30399, 1.51795, 1.12408
Dipole moment mu (Debye): 2.7449
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1163.2896
Zero-point vibrational energy (Hartree): 0.183307
Internal energy at 0 K (Hartree): -424.209544
Internal energy at 298.15 K (Hartree): -424.200876
Enthalpy at 298.15 K (Hartree): -424.199931
Free energy at 298.15 K (Hartree): -424.242733
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1976.4688623541
Atomization energy at 298.15 K (kcal/mol): -1989.6936145291
Atomization enthalpy at 298.15 K (kcal/mol): -2001.547887048
Atomization free energy at 298.15 K (kcal/mol): -1834.413374934