Molecule SMILES: NC1C=CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.02084, 1.46653, 1.01507
Dipole moment mu (Debye): 1.9276
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1104.2317
Zero-point vibrational energy (Hartree): 0.114003
Internal energy at 0 K (Hartree): -453.988643
Internal energy at 298.15 K (Hartree): -453.980804
Enthalpy at 298.15 K (Hartree): -453.97986
Free energy at 298.15 K (Hartree): -454.021548
Heat capacity at 298.15 K (cal/mol K): 29.241
Atomization energy at 0 K (kcal/mol): -1541.328393885
Atomization energy at 298.15 K (kcal/mol): -1549.740779539
Atomization enthalpy at 298.15 K (kcal/mol): -1558.037703537
Atomization free energy at 298.15 K (kcal/mol): -1438.591365387