Molecule SMILES: CC1COCC(CO)=C1
Rotational constants A, B, C (GHz): 2.41355, 1.21348, 0.84916
Dipole moment mu (Debye): 1.6555
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1388.3498
Zero-point vibrational energy (Hartree): 0.182294
Internal energy at 0 K (Hartree): -424.228016
Internal energy at 298.15 K (Hartree): -424.218538
Enthalpy at 298.15 K (Hartree): -424.217594
Free energy at 298.15 K (Hartree): -424.262437
Heat capacity at 298.15 K (cal/mol K): 35.092
Atomization energy at 0 K (kcal/mol): -1988.0602086021
Atomization energy at 298.15 K (kcal/mol): -2000.7766784871
Atomization enthalpy at 298.15 K (kcal/mol): -2012.631578515
Atomization free energy at 298.15 K (kcal/mol): -1846.77781227