Molecule SMILES: N=C1OC2CCCNC12
Rotational constants A, B, C (GHz): 2.58407, 1.63087, 1.30953
Dipole moment mu (Debye): 3.5629
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1038.5495
Zero-point vibrational energy (Hartree): 0.162466
Internal energy at 0 K (Hartree): -419.207749
Internal energy at 298.15 K (Hartree): -419.199979
Enthalpy at 298.15 K (Hartree): -419.199035
Free energy at 298.15 K (Hartree): -419.240534
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1814.809993774
Atomization energy at 298.15 K (kcal/mol): -1826.820516034
Atomization enthalpy at 298.15 K (kcal/mol): -1837.489424052
Atomization free energy at 298.15 K (kcal/mol): -1685.511764324