Molecule SMILES: CC1(OCC11CN1)C=O
Rotational constants A, B, C (GHz): 2.07068, 1.73464, 1.37316
Dipole moment mu (Debye): 2.0203
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1034.9579
Zero-point vibrational energy (Hartree): 0.145326
Internal energy at 0 K (Hartree): -439.045859
Internal energy at 298.15 K (Hartree): -439.036905
Enthalpy at 298.15 K (Hartree): -439.03596
Free energy at 298.15 K (Hartree): -439.079623
Heat capacity at 298.15 K (cal/mol K): 32.767
Atomization energy at 0 K (kcal/mol): -1725.4935002591
Atomization energy at 298.15 K (kcal/mol): -1735.8724991191
Atomization enthalpy at 298.15 K (kcal/mol): -1745.947783623
Atomization free energy at 298.15 K (kcal/mol): -1603.5471662531