Molecule SMILES: O=C1OCC2(NC12)C#N
Rotational constants A, B, C (GHz): 4.03434, 1.20603, 1.09062
Dipole moment mu (Debye): 1.461
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1056.931
Zero-point vibrational energy (Hartree): 0.090699
Internal energy at 0 K (Hartree): -452.761891
Internal energy at 298.15 K (Hartree): -452.75479
Enthalpy at 298.15 K (Hartree): -452.753846
Free energy at 298.15 K (Hartree): -452.793717
Heat capacity at 298.15 K (cal/mol K): 26.215
Atomization energy at 0 K (kcal/mol): -1399.382093031
Atomization energy at 298.15 K (kcal/mol): -1406.4804748391
Atomization enthalpy at 298.15 K (kcal/mol): -1413.591406827
Atomization free energy at 298.15 K (kcal/mol): -1309.3389440941