Molecule SMILES: O=CCC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.85083, 1.11074, 0.99964
Dipole moment mu (Debye): 1.9467
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1184.6457
Zero-point vibrational energy (Hartree): 0.134343
Internal energy at 0 K (Hartree): -421.737152
Internal energy at 298.15 K (Hartree): -421.729441
Enthalpy at 298.15 K (Hartree): -421.728497
Free energy at 298.15 K (Hartree): -421.770361
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1680.7238706541
Atomization energy at 298.15 K (kcal/mol): -1690.9949379661
Atomization enthalpy at 298.15 K (kcal/mol): -1700.477853974
Atomization free energy at 298.15 K (kcal/mol): -1565.4228569581