Molecule SMILES: CC1(O)C2C3OC3C12C
Rotational constants A, B, C (GHz): 2.42859, 1.75368, 1.30664
Dipole moment mu (Debye): 1.2661
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1035.2619
Zero-point vibrational energy (Hartree): 0.15605
Internal energy at 0 K (Hartree): -422.940523
Internal energy at 298.15 K (Hartree): -422.931673
Enthalpy at 298.15 K (Hartree): -422.930729
Free energy at 298.15 K (Hartree): -422.973138
Heat capacity at 298.15 K (cal/mol K): 34.724
Atomization energy at 0 K (kcal/mol): -1807.998383579
Atomization energy at 298.15 K (kcal/mol): -1819.3318236281
Atomization enthalpy at 298.15 K (kcal/mol): -1830.000731646
Atomization free energy at 298.15 K (kcal/mol): -1678.953667765