Molecule SMILES: N=C1NCC2OC12C#N
Rotational constants A, B, C (GHz): 2.71537, 1.67909, 1.18845
Dipole moment mu (Debye): 6.8724
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 998.7008
Zero-point vibrational energy (Hartree): 0.102018
Internal energy at 0 K (Hartree): -432.86345
Internal energy at 298.15 K (Hartree): -432.85586
Enthalpy at 298.15 K (Hartree): -432.854916
Free energy at 298.15 K (Hartree): -432.895607
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1450.840341067
Atomization energy at 298.15 K (kcal/mol): -1458.520423718
Atomization enthalpy at 298.15 K (kcal/mol): -1466.224351711
Atomization free energy at 298.15 K (kcal/mol): -1354.267333476