Molecule SMILES: OC1C2C3CN=C1N23
Rotational constants A, B, C (GHz): 4.06645, 2.42779, 1.9368
Dipole moment mu (Debye): 2.1845
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 697.3605
Zero-point vibrational energy (Hartree): 0.10881
Internal energy at 0 K (Hartree): -378.617991
Internal energy at 298.15 K (Hartree): -378.612291
Enthalpy at 298.15 K (Hartree): -378.611347
Free energy at 298.15 K (Hartree): -378.647519
Heat capacity at 298.15 K (cal/mol K): 23.087
Atomization energy at 0 K (kcal/mol): -1349.2648317281
Atomization energy at 298.15 K (kcal/mol): -1358.130906389
Atomization enthalpy at 298.15 K (kcal/mol): -1365.835461891
Atomization free energy at 298.15 K (kcal/mol): -1253.7918474141