Molecule SMILES: N=C1OC2C3CN3C2=C1
Rotational constants A, B, C (GHz): 4.56499, 1.37812, 1.23349
Dipole moment mu (Debye): 2.977
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 989.9817
Zero-point vibrational energy (Hartree): 0.114553
Internal energy at 0 K (Hartree): -416.740728
Internal energy at 298.15 K (Hartree): -416.734246
Enthalpy at 298.15 K (Hartree): -416.733302
Free energy at 298.15 K (Hartree): -416.771555
Heat capacity at 298.15 K (cal/mol K): 25.997
Atomization energy at 0 K (kcal/mol): -1522.435352913
Atomization energy at 298.15 K (kcal/mol): -1531.699895789
Atomization enthalpy at 298.15 K (kcal/mol): -1539.996819787
Atomization free energy at 298.15 K (kcal/mol): -1418.650384385