Molecule SMILES: C1C2OCC3N=COC123
Rotational constants A, B, C (GHz): 3.02042, 1.9416, 1.37969
Dipole moment mu (Debye): 1.1214
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 906.4354
Zero-point vibrational energy (Hartree): 0.126677
Internal energy at 0 K (Hartree): -437.874214
Internal energy at 298.15 K (Hartree): -437.867692
Enthalpy at 298.15 K (Hartree): -437.866748
Free energy at 298.15 K (Hartree): -437.905109
Heat capacity at 298.15 K (cal/mol K): 26.003
Atomization energy at 0 K (kcal/mol): -1618.127337868
Atomization energy at 298.15 K (kcal/mol): -1628.255333128
Atomization enthalpy at 298.15 K (kcal/mol): -1637.145253131
Atomization free energy at 298.15 K (kcal/mol): -1507.751642313