Molecule SMILES: C1C=C2CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.02377, 2.23533, 1.60101
Dipole moment mu (Debye): 3.3323
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 834.9842
Zero-point vibrational energy (Hartree): 0.127016
Internal energy at 0 K (Hartree): -400.689319
Internal energy at 298.15 K (Hartree): -400.683261
Enthalpy at 298.15 K (Hartree): -400.682316
Free energy at 298.15 K (Hartree): -400.719355
Heat capacity at 298.15 K (cal/mol K): 25.453
Atomization energy at 0 K (kcal/mol): -1638.779914076
Atomization energy at 298.15 K (kcal/mol): -1649.1997010211
Atomization enthalpy at 298.15 K (kcal/mol): -1658.088993515
Atomization free energy at 298.15 K (kcal/mol): -1528.121211962