Molecule SMILES: C1CC(C1)(CCO)C=O
Rotational constants A, B, C (GHz): 2.38855, 1.09557, 0.88522
Dipole moment mu (Debye): 2.5636
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1388.9062
Zero-point vibrational energy (Hartree): 0.180987
Internal energy at 0 K (Hartree): -424.220014
Internal energy at 298.15 K (Hartree): -424.210113
Enthalpy at 298.15 K (Hartree): -424.209168
Free energy at 298.15 K (Hartree): -424.255365
Heat capacity at 298.15 K (cal/mol K): 35.83
Atomization energy at 0 K (kcal/mol): -1983.0388815841
Atomization energy at 298.15 K (kcal/mol): -1995.489915162
Atomization enthalpy at 298.15 K (kcal/mol): -2007.344187681
Atomization free energy at 298.15 K (kcal/mol): -1842.3400686221