Molecule SMILES: CC12CC3C1C1OC1C23
Rotational constants A, B, C (GHz): 2.88546, 1.94789, 1.55258
Dipole moment mu (Debye): 1.6871
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 920.4594
Zero-point vibrational energy (Hartree): 0.160685
Internal energy at 0 K (Hartree): -385.825596
Internal energy at 298.15 K (Hartree): -385.818752
Enthalpy at 298.15 K (Hartree): -385.817808
Free energy at 298.15 K (Hartree): -385.856342
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1872.5565094991
Atomization energy at 298.15 K (kcal/mol): -1885.1493601111
Atomization enthalpy at 298.15 K (kcal/mol): -1895.818268129
Atomization free energy at 298.15 K (kcal/mol): -1742.5950030361