Molecule SMILES: CC1C2OC1C21CC1O
Rotational constants A, B, C (GHz): 4.04223, 1.12178, 1.03117
Dipole moment mu (Debye): 2.8582
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1221.1429
Zero-point vibrational energy (Hartree): 0.157511
Internal energy at 0 K (Hartree): -422.923912
Internal energy at 298.15 K (Hartree): -422.915508
Enthalpy at 298.15 K (Hartree): -422.914564
Free energy at 298.15 K (Hartree): -422.956554
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1797.57483158
Atomization energy at 298.15 K (kcal/mol): -1809.188140643
Atomization enthalpy at 298.15 K (kcal/mol): -1819.857048661
Atomization free energy at 298.15 K (kcal/mol): -1668.547058509