Molecule SMILES: CC1C2COC12C1CO1
Rotational constants A, B, C (GHz): 2.84465, 1.3379, 1.14958
Dipole moment mu (Debye): 0.4921
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1145.0077
Zero-point vibrational energy (Hartree): 0.158442
Internal energy at 0 K (Hartree): -422.95774
Internal energy at 298.15 K (Hartree): -422.949311
Enthalpy at 298.15 K (Hartree): -422.948367
Free energy at 298.15 K (Hartree): -422.991057
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1818.8022060321
Atomization energy at 298.15 K (kcal/mol): -1830.3998273701
Atomization enthalpy at 298.15 K (kcal/mol): -1841.0687353881
Atomization free energy at 298.15 K (kcal/mol): -1690.198001536