Molecule SMILES: CC1CN1C1COC1=N
Rotational constants A, B, C (GHz): 2.85743, 1.31545, 1.08177
Dipole moment mu (Debye): 1.0599
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1171.525
Zero-point vibrational energy (Hartree): 0.159484
Internal energy at 0 K (Hartree): -419.170643
Internal energy at 298.15 K (Hartree): -419.162089
Enthalpy at 298.15 K (Hartree): -419.161145
Free energy at 298.15 K (Hartree): -419.204085
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1791.52564482
Atomization energy at 298.15 K (kcal/mol): -1803.044200024
Atomization enthalpy at 298.15 K (kcal/mol): -1813.713108042
Atomization free energy at 298.15 K (kcal/mol): -1662.6396887831