Molecule SMILES: N=C1OC2(CC2)C2NC12
Rotational constants A, B, C (GHz): 2.98954, 1.59451, 1.20819
Dipole moment mu (Debye): 3.634
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1036.642
Zero-point vibrational energy (Hartree): 0.137419
Internal energy at 0 K (Hartree): -417.979001
Internal energy at 298.15 K (Hartree): -417.971747
Enthalpy at 298.15 K (Hartree): -417.970802
Free energy at 298.15 K (Hartree): -418.010652
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1671.611184956
Atomization energy at 298.15 K (kcal/mol): -1682.168396372
Atomization enthalpy at 298.15 K (kcal/mol): -1691.650684871
Atomization free energy at 298.15 K (kcal/mol): -1554.972322072