Molecule SMILES: NC(=O)N1CC1CC#N
Rotational constants A, B, C (GHz): 2.48352, 1.36229, 1.02719
Dipole moment mu (Debye): 1.9812
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1148.8427
Zero-point vibrational energy (Hartree): 0.123959
Internal energy at 0 K (Hartree): -434.09296
Internal energy at 298.15 K (Hartree): -434.083795
Enthalpy at 298.15 K (Hartree): -434.082851
Free energy at 298.15 K (Hartree): -434.128074
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -1594.517311743
Atomization energy at 298.15 K (kcal/mol): -1602.9861732071
Atomization enthalpy at 298.15 K (kcal/mol): -1611.87609321
Atomization free energy at 298.15 K (kcal/mol): -1486.428886493