Molecule SMILES: N=C1OC2C3NC3CC12
Rotational constants A, B, C (GHz): 3.10299, 1.63406, 1.45171
Dipole moment mu (Debye): 4.1514
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 946.4169
Zero-point vibrational energy (Hartree): 0.139164
Internal energy at 0 K (Hartree): -417.98829
Internal energy at 298.15 K (Hartree): -417.98158
Enthalpy at 298.15 K (Hartree): -417.980635
Free energy at 298.15 K (Hartree): -418.019427
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1677.440116057
Atomization energy at 298.15 K (kcal/mol): -1688.338692369
Atomization enthalpy at 298.15 K (kcal/mol): -1697.820980868
Atomization free energy at 298.15 K (kcal/mol): -1560.478713547