Molecule SMILES: O=CC1(NCC1=O)C#N
Rotational constants A, B, C (GHz): 2.06746, 1.54341, 1.32433
Dipole moment mu (Debye): 5.3193
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1018.8084
Zero-point vibrational energy (Hartree): 0.086983
Internal energy at 0 K (Hartree): -452.74073
Internal energy at 298.15 K (Hartree): -452.732273
Enthalpy at 298.15 K (Hartree): -452.731329
Free energy at 298.15 K (Hartree): -452.774558
Heat capacity at 298.15 K (cal/mol K): 29.187
Atomization energy at 0 K (kcal/mol): -1386.103375082
Atomization energy at 298.15 K (kcal/mol): -1392.3508546861
Atomization enthalpy at 298.15 K (kcal/mol): -1399.4617866741
Atomization free energy at 298.15 K (kcal/mol): -1297.316499163