Molecule SMILES: O=COC1CNC1C#N
Rotational constants A, B, C (GHz): 2.26745, 1.33834, 0.91169
Dipole moment mu (Debye): 7.1367
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1224.3739
Zero-point vibrational energy (Hartree): 0.112029
Internal energy at 0 K (Hartree): -453.939792
Internal energy at 298.15 K (Hartree): -453.93122
Enthalpy at 298.15 K (Hartree): -453.930275
Free energy at 298.15 K (Hartree): -453.974619
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1510.6739517261
Atomization energy at 298.15 K (kcal/mol): -1518.6263732831
Atomization enthalpy at 298.15 K (kcal/mol): -1526.922669772
Atomization free energy at 298.15 K (kcal/mol): -1409.1429955261