Molecule SMILES: N=C1CNC2(CC2)CO1
Rotational constants A, B, C (GHz): 3.74999, 1.23943, 1.06713
Dipole moment mu (Debye): 3.0147
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1159.4096
Zero-point vibrational energy (Hartree): 0.16166
Internal energy at 0 K (Hartree): -419.196956
Internal energy at 298.15 K (Hartree): -419.189007
Enthalpy at 298.15 K (Hartree): -419.188063
Free energy at 298.15 K (Hartree): -419.229543
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1808.037289137
Atomization energy at 298.15 K (kcal/mol): -1819.935487286
Atomization enthalpy at 298.15 K (kcal/mol): -1830.604395304
Atomization free energy at 298.15 K (kcal/mol): -1678.614812905