Molecule SMILES: C1CC2(CC2)COC1=O
Rotational constants A, B, C (GHz): 3.59558, 1.21442, 1.05316
Dipole moment mu (Debye): 4.5671
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1171.7487
Zero-point vibrational energy (Hartree): 0.160621
Internal energy at 0 K (Hartree): -423.060327
Internal energy at 298.15 K (Hartree): -423.052312
Enthalpy at 298.15 K (Hartree): -423.051368
Free energy at 298.15 K (Hartree): -423.093144
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1883.176471815
Atomization energy at 298.15 K (kcal/mol): -1895.0338818791
Atomization enthalpy at 298.15 K (kcal/mol): -1905.702789897
Atomization free energy at 298.15 K (kcal/mol): -1754.258512819