Molecule SMILES: CC1C2C1C1C(O)C21
Rotational constants A, B, C (GHz): 3.86608, 1.73903, 1.4708
Dipole moment mu (Debye): 1.4159
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 917.3583
Zero-point vibrational energy (Hartree): 0.153464
Internal energy at 0 K (Hartree): -347.721993
Internal energy at 298.15 K (Hartree): -347.714549
Enthalpy at 298.15 K (Hartree): -347.713605
Free energy at 298.15 K (Hartree): -347.753099
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1711.39274552
Atomization energy at 298.15 K (kcal/mol): -1722.719910479
Atomization enthalpy at 298.15 K (kcal/mol): -1732.796450001
Atomization free energy at 298.15 K (kcal/mol): -1590.7842607021