Molecule SMILES: CCC12OCC1CC2C
Rotational constants A, B, C (GHz): 2.13019, 1.57987, 1.24198
Dipole moment mu (Debye): 1.5237
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1177.4975
Zero-point vibrational energy (Hartree): 0.205221
Internal energy at 0 K (Hartree): -388.272408
Internal energy at 298.15 K (Hartree): -388.263004
Enthalpy at 298.15 K (Hartree): -388.26206
Free energy at 298.15 K (Hartree): -388.306515
Heat capacity at 298.15 K (cal/mol K): 35.866
Atomization energy at 0 K (kcal/mol): -2152.249820979
Atomization energy at 298.15 K (kcal/mol): -2166.7904595271
Atomization enthalpy at 298.15 K (kcal/mol): -2179.831351565
Atomization free energy at 298.15 K (kcal/mol): -1997.655448721