Molecule SMILES: C1CC2(CC2)OC1
Rotational constants A, B, C (GHz): 5.34611, 2.31281, 1.9528
Dipole moment mu (Debye): 1.4498
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 717.7541
Zero-point vibrational energy (Hartree): 0.149675
Internal energy at 0 K (Hartree): -309.711101
Internal energy at 298.15 K (Hartree): -309.704582
Enthalpy at 298.15 K (Hartree): -309.703638
Free energy at 298.15 K (Hartree): -309.742434
Heat capacity at 298.15 K (cal/mol K): 24.899
Atomization energy at 0 K (kcal/mol): -1608.40596844
Atomization energy at 298.15 K (kcal/mol): -1619.4243989711
Atomization enthalpy at 298.15 K (kcal/mol): -1628.908569997
Atomization free energy at 298.15 K (kcal/mol): -1497.06704657