Molecule SMILES: CN=C1OC=C2CCN12
Rotational constants A, B, C (GHz): 3.86572, 1.30977, 1.00991
Dipole moment mu (Debye): 3.4849
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1169.5763
Zero-point vibrational energy (Hartree): 0.136721
Internal energy at 0 K (Hartree): -417.983914
Internal energy at 298.15 K (Hartree): -417.975803
Enthalpy at 298.15 K (Hartree): -417.974859
Free energy at 298.15 K (Hartree): -418.017084
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1674.6941366731
Atomization energy at 298.15 K (kcal/mol): -1684.713572876
Atomization enthalpy at 298.15 K (kcal/mol): -1694.196488884
Atomization free energy at 298.15 K (kcal/mol): -1559.00845996