Molecule SMILES: CC1OC1C12CC1CO2
Rotational constants A, B, C (GHz): 3.51135, 1.15269, 1.12007
Dipole moment mu (Debye): 0.4602
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1184.4903
Zero-point vibrational energy (Hartree): 0.158094
Internal energy at 0 K (Hartree): -422.960961
Internal energy at 298.15 K (Hartree): -422.952526
Enthalpy at 298.15 K (Hartree): -422.951582
Free energy at 298.15 K (Hartree): -422.994436
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1820.8234125211
Atomization energy at 298.15 K (kcal/mol): -1832.4172688051
Atomization enthalpy at 298.15 K (kcal/mol): -1843.086176823
Atomization free energy at 298.15 K (kcal/mol): -1692.318354447