Molecule SMILES: NC1C(O)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.7373, 1.26648, 1.15437
Dipole moment mu (Debye): 6.0687
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1128.8668
Zero-point vibrational energy (Hartree): 0.148196
Internal energy at 0 K (Hartree): -435.250293
Internal energy at 298.15 K (Hartree): -435.24099
Enthalpy at 298.15 K (Hartree): -435.240045
Free energy at 298.15 K (Hartree): -435.28376
Heat capacity at 298.15 K (cal/mol K): 35.259
Atomization energy at 0 K (kcal/mol): -1692.902565326
Atomization energy at 298.15 K (kcal/mol): -1703.061936036
Atomization enthalpy at 298.15 K (kcal/mol): -1713.13722054
Atomization free energy at 298.15 K (kcal/mol): -1570.409670981