Molecule SMILES: CC1C2OC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.36328, 1.42278, 1.31966
Dipole moment mu (Debye): 2.7584
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1044.7267
Zero-point vibrational energy (Hartree): 0.159511
Internal energy at 0 K (Hartree): -422.965724
Internal energy at 298.15 K (Hartree): -422.95803
Enthalpy at 298.15 K (Hartree): -422.957086
Free energy at 298.15 K (Hartree): -422.997235
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1823.8122378881
Atomization energy at 298.15 K (kcal/mol): -1835.871078341
Atomization enthalpy at 298.15 K (kcal/mol): -1846.539986359
Atomization free energy at 298.15 K (kcal/mol): -1694.074752138