Molecule SMILES: N=CN1CCCOC1=N
Rotational constants A, B, C (GHz): 2.56341, 1.56216, 1.01144
Dipole moment mu (Debye): 2.8442
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1153.9677
Zero-point vibrational energy (Hartree): 0.150617
Internal energy at 0 K (Hartree): -435.293005
Internal energy at 298.15 K (Hartree): -435.284841
Enthalpy at 298.15 K (Hartree): -435.283897
Free energy at 298.15 K (Hartree): -435.326448
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1719.704729734
Atomization energy at 298.15 K (kcal/mol): -1730.578833195
Atomization enthalpy at 298.15 K (kcal/mol): -1740.654745208
Atomization free energy at 298.15 K (kcal/mol): -1597.196775173