Molecule SMILES: CC1C2C3OC1C23CO
Rotational constants A, B, C (GHz): 3.82776, 1.1481, 1.08884
Dipole moment mu (Debye): 1.7593
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1188.6381
Zero-point vibrational energy (Hartree): 0.158756
Internal energy at 0 K (Hartree): -422.953926
Internal energy at 298.15 K (Hartree): -422.945544
Enthalpy at 298.15 K (Hartree): -422.9446
Free energy at 298.15 K (Hartree): -422.98695
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1816.4088867061
Atomization energy at 298.15 K (kcal/mol): -1828.036000967
Atomization enthalpy at 298.15 K (kcal/mol): -1838.704908985
Atomization free energy at 298.15 K (kcal/mol): -1687.620822073