Molecule SMILES: N=C1OCC11CCN1
Rotational constants A, B, C (GHz): 3.61354, 1.89616, 1.54975
Dipole moment mu (Debye): 1.4128
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 854.002
Zero-point vibrational energy (Hartree): 0.132283
Internal energy at 0 K (Hartree): -379.893313
Internal energy at 298.15 K (Hartree): -379.886255
Enthalpy at 298.15 K (Hartree): -379.885311
Free energy at 298.15 K (Hartree): -379.924787
Heat capacity at 298.15 K (cal/mol K): 26.393
Atomization energy at 0 K (kcal/mol): -1521.689244712
Atomization energy at 298.15 K (kcal/mol): -1531.480267639
Atomization enthalpy at 298.15 K (kcal/mol): -1540.370815151
Atomization free energy at 298.15 K (kcal/mol): -1414.06643114