Molecule SMILES: N=C1OC2CC2NC=C1
Rotational constants A, B, C (GHz): 2.76734, 1.69388, 1.19464
Dipole moment mu (Debye): 5.4496
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1030.3343
Zero-point vibrational energy (Hartree): 0.13858
Internal energy at 0 K (Hartree): -417.986487
Internal energy at 298.15 K (Hartree): -417.978966
Enthalpy at 298.15 K (Hartree): -417.978022
Free energy at 298.15 K (Hartree): -418.018765
Heat capacity at 298.15 K (cal/mol K): 29.516
Atomization energy at 0 K (kcal/mol): -1676.3087173301
Atomization energy at 298.15 K (kcal/mol): -1686.698383843
Atomization enthalpy at 298.15 K (kcal/mol): -1696.181299851
Atomization free energy at 298.15 K (kcal/mol): -1560.063302589