Molecule SMILES: O=C1OC2CNC12C#N
Rotational constants A, B, C (GHz): 2.28443, 1.82586, 1.26576
Dipole moment mu (Debye): 4.9054
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 966.5328
Zero-point vibrational energy (Hartree): 0.089938
Internal energy at 0 K (Hartree): -452.735496
Internal energy at 298.15 K (Hartree): -452.728248
Enthalpy at 298.15 K (Hartree): -452.727303
Free energy at 298.15 K (Hartree): -452.767477
Heat capacity at 298.15 K (cal/mol K): 26.592
Atomization energy at 0 K (kcal/mol): -1382.8189929761
Atomization energy at 298.15 K (kcal/mol): -1389.825130961
Atomization enthalpy at 298.15 K (kcal/mol): -1396.93543544
Atomization free energy at 298.15 K (kcal/mol): -1292.8731079341