Molecule SMILES: CN=C1OCC2CCN12
Rotational constants A, B, C (GHz): 3.24299, 1.38891, 1.07614
Dipole moment mu (Debye): 3.5798
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1159.6416
Zero-point vibrational energy (Hartree): 0.16105
Internal energy at 0 K (Hartree): -419.20023
Internal energy at 298.15 K (Hartree): -419.191883
Enthalpy at 298.15 K (Hartree): -419.190939
Free energy at 298.15 K (Hartree): -419.234077
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1810.091753603
Atomization energy at 298.15 K (kcal/mol): -1821.74020317
Atomization enthalpy at 298.15 K (kcal/mol): -1832.409111188
Atomization free energy at 298.15 K (kcal/mol): -1681.459938711