Molecule SMILES: N=C1OC2CC3C1N3C2
Rotational constants A, B, C (GHz): 3.03096, 1.85745, 1.61254
Dipole moment mu (Debye): 3.5079
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 883.5896
Zero-point vibrational energy (Hartree): 0.140404
Internal energy at 0 K (Hartree): -418.01719
Internal energy at 298.15 K (Hartree): -418.010988
Enthalpy at 298.15 K (Hartree): -418.010044
Free energy at 298.15 K (Hartree): -418.047584
Heat capacity at 298.15 K (cal/mol K): 26.038
Atomization energy at 0 K (kcal/mol): -1695.5751261571
Atomization energy at 298.15 K (kcal/mol): -1706.792477041
Atomization enthalpy at 298.15 K (kcal/mol): -1716.275393049
Atomization free energy at 298.15 K (kcal/mol): -1578.14748446