Molecule SMILES: CC(C=O)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.76545, 1.15284, 1.06629
Dipole moment mu (Debye): 3.5037
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1252.0236
Zero-point vibrational energy (Hartree): 0.1797
Internal energy at 0 K (Hartree): -424.226371
Internal energy at 298.15 K (Hartree): -424.216353
Enthalpy at 298.15 K (Hartree): -424.215409
Free energy at 298.15 K (Hartree): -424.261673
Heat capacity at 298.15 K (cal/mol K): 36.188
Atomization energy at 0 K (kcal/mol): -1987.027956297
Atomization energy at 298.15 K (kcal/mol): -1999.4055713221
Atomization enthalpy at 298.15 K (kcal/mol): -2011.26047135
Atomization free energy at 298.15 K (kcal/mol): -1846.298395394