Molecule SMILES: OC1C2OC(=N)C12C#N
Rotational constants A, B, C (GHz): 2.29972, 1.63448, 1.20351
Dipole moment mu (Debye): 4.7582
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1011.3072
Zero-point vibrational energy (Hartree): 0.088677
Internal energy at 0 K (Hartree): -452.712577
Internal energy at 298.15 K (Hartree): -452.704972
Enthalpy at 298.15 K (Hartree): -452.704028
Free energy at 298.15 K (Hartree): -452.744802
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1368.4371142051
Atomization energy at 298.15 K (kcal/mol): -1375.219231477
Atomization enthalpy at 298.15 K (kcal/mol): -1382.330163465
Atomization free energy at 298.15 K (kcal/mol): -1278.644341359