Molecule SMILES: OC1C2CC1(C2)C1CO1
Rotational constants A, B, C (GHz): 2.71707, 1.46432, 1.20408
Dipole moment mu (Debye): 2.6693
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1088.4093
Zero-point vibrational energy (Hartree): 0.159405
Internal energy at 0 K (Hartree): -422.946393
Internal energy at 298.15 K (Hartree): -422.938396
Enthalpy at 298.15 K (Hartree): -422.937451
Free energy at 298.15 K (Hartree): -422.979077
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1811.6818614091
Atomization energy at 298.15 K (kcal/mol): -1823.550566635
Atomization enthalpy at 298.15 K (kcal/mol): -1834.218847144
Atomization free energy at 298.15 K (kcal/mol): -1682.680443716