Molecule SMILES: CC1C2C3OC3CC12C
Rotational constants A, B, C (GHz): 2.35509, 1.73635, 1.3532
Dipole moment mu (Debye): 1.8208
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1063.3332
Zero-point vibrational energy (Hartree): 0.182837
Internal energy at 0 K (Hartree): -387.071234
Internal energy at 298.15 K (Hartree): -387.062852
Enthalpy at 298.15 K (Hartree): -387.061908
Free energy at 298.15 K (Hartree): -387.103621
Heat capacity at 298.15 K (cal/mol K): 33.304
Atomization energy at 0 K (kcal/mol): -2026.3539453271
Atomization energy at 298.15 K (kcal/mol): -2039.7587925851
Atomization enthalpy at 298.15 K (kcal/mol): -2051.613692613
Atomization free energy at 298.15 K (kcal/mol): -1884.051219361