Molecule SMILES: CC12CC1OC2C1CO1
Rotational constants A, B, C (GHz): 3.09999, 1.30021, 1.20022
Dipole moment mu (Debye): 1.9366
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1127.5987
Zero-point vibrational energy (Hartree): 0.158233
Internal energy at 0 K (Hartree): -422.958737
Internal energy at 298.15 K (Hartree): -422.950424
Enthalpy at 298.15 K (Hartree): -422.94948
Free energy at 298.15 K (Hartree): -422.991657
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1819.4278325051
Atomization energy at 298.15 K (kcal/mol): -1831.098244887
Atomization enthalpy at 298.15 K (kcal/mol): -1841.767152905
Atomization free energy at 298.15 K (kcal/mol): -1690.574506936