Molecule SMILES: COCC1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.25682, 1.19101, 0.91938
Dipole moment mu (Debye): 3.2022
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1366.4011
Zero-point vibrational energy (Hartree): 0.180486
Internal energy at 0 K (Hartree): -424.213366
Internal energy at 298.15 K (Hartree): -424.203381
Enthalpy at 298.15 K (Hartree): -424.202437
Free energy at 298.15 K (Hartree): -424.24908
Heat capacity at 298.15 K (cal/mol K): 35.318
Atomization energy at 0 K (kcal/mol): -1978.8672017521
Atomization energy at 298.15 K (kcal/mol): -1991.265524574
Atomization enthalpy at 298.15 K (kcal/mol): -2003.120424602
Atomization free energy at 298.15 K (kcal/mol): -1838.396174557