Molecule SMILES: OC(C#N)C1CNC1=O
Rotational constants A, B, C (GHz): 2.50525, 1.35769, 0.92305
Dipole moment mu (Debye): 6.0096
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1187.2228
Zero-point vibrational energy (Hartree): 0.11216
Internal energy at 0 K (Hartree): -453.96349
Internal energy at 298.15 K (Hartree): -453.954643
Enthalpy at 298.15 K (Hartree): -453.953699
Free energy at 298.15 K (Hartree): -453.997849
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1525.544660008
Atomization energy at 298.15 K (kcal/mol): -1533.32451659
Atomization enthalpy at 298.15 K (kcal/mol): -1541.621440588
Atomization free energy at 298.15 K (kcal/mol): -1423.720029596