Molecule SMILES: N=C1C2OC3C=CN1C23
Rotational constants A, B, C (GHz): 3.01204, 2.08709, 1.60026
Dipole moment mu (Debye): 2.9294
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 837.0936
Zero-point vibrational energy (Hartree): 0.115061
Internal energy at 0 K (Hartree): -416.755611
Internal energy at 298.15 K (Hartree): -416.749469
Enthalpy at 298.15 K (Hartree): -416.748525
Free energy at 298.15 K (Hartree): -416.785995
Heat capacity at 298.15 K (cal/mol K): 25.059
Atomization energy at 0 K (kcal/mol): -1531.77456936
Atomization energy at 298.15 K (kcal/mol): -1541.252465296
Atomization enthalpy at 298.15 K (kcal/mol): -1549.549389294
Atomization free energy at 298.15 K (kcal/mol): -1427.711614345