Molecule SMILES: CCC1N=C2OC3C1C23
Rotational constants A, B, C (GHz): 4.06108, 1.24883, 1.14384
Dipole moment mu (Debye): 3.43
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1122.1924
Zero-point vibrational energy (Hartree): 0.145882
Internal energy at 0 K (Hartree): -401.813496
Internal energy at 298.15 K (Hartree): -401.805727
Enthalpy at 298.15 K (Hartree): -401.804782
Free energy at 298.15 K (Hartree): -401.8458
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1716.359479255
Atomization energy at 298.15 K (kcal/mol): -1727.482703789
Atomization enthalpy at 298.15 K (kcal/mol): -1737.557988293
Atomization free energy at 298.15 K (kcal/mol): -1593.753005781