Molecule SMILES: CC1C(CO)OC1CO
Rotational constants A, B, C (GHz): 1.99737, 1.26476, 0.93863
Dipole moment mu (Debye): 2.4639
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1334.3629
Zero-point vibrational energy (Hartree): 0.181619
Internal energy at 0 K (Hartree): -461.33573
Internal energy at 298.15 K (Hartree): -461.325777
Enthalpy at 298.15 K (Hartree): -461.324832
Free energy at 298.15 K (Hartree): -461.371069
Heat capacity at 298.15 K (cal/mol K): 36.319
Atomization energy at 0 K (kcal/mol): -1918.9758602651
Atomization energy at 298.15 K (kcal/mol): -1931.3936358661
Atomization enthalpy at 298.15 K (kcal/mol): -1943.2479083851
Atomization free energy at 298.15 K (kcal/mol): -1778.013493523