Molecule SMILES: OC1COCC1C1CN1
Rotational constants A, B, C (GHz): 3.06925, 1.15527, 0.96726
Dipole moment mu (Debye): 2.8903
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1261.8079
Zero-point vibrational energy (Hartree): 0.171985
Internal energy at 0 K (Hartree): -440.248831
Internal energy at 298.15 K (Hartree): -440.23998
Enthalpy at 298.15 K (Hartree): -440.239036
Free energy at 298.15 K (Hartree): -440.283016
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1852.5176370931
Atomization energy at 298.15 K (kcal/mol): -1864.7383748681
Atomization enthalpy at 298.15 K (kcal/mol): -1876.000278891
Atomization free energy at 298.15 K (kcal/mol): -1717.464522604