Molecule SMILES: C1C2C3OCC3N=CN12
Rotational constants A, B, C (GHz): 2.95911, 1.92514, 1.43453
Dipole moment mu (Debye): 1.2331
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 914.7435
Zero-point vibrational energy (Hartree): 0.139233
Internal energy at 0 K (Hartree): -417.963863
Internal energy at 298.15 K (Hartree): -417.957232
Enthalpy at 298.15 K (Hartree): -417.956288
Free energy at 298.15 K (Hartree): -417.994894
Heat capacity at 298.15 K (cal/mol K): 26.429
Atomization energy at 0 K (kcal/mol): -1662.1119537141
Atomization energy at 298.15 K (kcal/mol): -1673.060103237
Atomization enthalpy at 298.15 K (kcal/mol): -1682.543019245
Atomization free energy at 298.15 K (kcal/mol): -1545.08403525