Molecule SMILES: N=C1OC2CN3CCC123
Rotational constants A, B, C (GHz): 2.97506, 1.74455, 1.3126
Dipole moment mu (Debye): 3.2755
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 977.7039
Zero-point vibrational energy (Hartree): 0.137611
Internal energy at 0 K (Hartree): -417.946978
Internal energy at 298.15 K (Hartree): -417.939978
Enthalpy at 298.15 K (Hartree): -417.939034
Free energy at 298.15 K (Hartree): -417.978378
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1651.516464249
Atomization energy at 298.15 K (kcal/mol): -1662.233062951
Atomization enthalpy at 298.15 K (kcal/mol): -1671.715978959
Atomization free energy at 298.15 K (kcal/mol): -1534.720096606