Molecule SMILES: CNC12C3CN=C1OC23
Rotational constants A, B, C (GHz): 3.06933, 1.52968, 1.35653
Dipole moment mu (Debye): 4.4225
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1491
Electronic spatial extent r2 (Bohr^2): 1008.4644
Zero-point vibrational energy (Hartree): 0.134461
Internal energy at 0 K (Hartree): -417.848421
Internal energy at 298.15 K (Hartree): -417.840495
Enthalpy at 298.15 K (Hartree): -417.839551
Free energy at 298.15 K (Hartree): -417.880897
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1589.671059736
Atomization energy at 298.15 K (kcal/mol): -1599.806585104
Atomization enthalpy at 298.15 K (kcal/mol): -1609.289501112
Atomization free energy at 298.15 K (kcal/mol): -1473.549891777