Molecule SMILES: C1C=CC(=O)N1CC#N
Rotational constants A, B, C (GHz): 3.00161, 1.262, 0.98487
Dipole moment mu (Debye): 4.4877
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1159.5376
Zero-point vibrational energy (Hartree): 0.113777
Internal energy at 0 K (Hartree): -416.862754
Internal energy at 298.15 K (Hartree): -416.85482
Enthalpy at 298.15 K (Hartree): -416.853876
Free energy at 298.15 K (Hartree): -416.896245
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1599.007766147
Atomization energy at 298.15 K (kcal/mol): -1607.361165955
Atomization enthalpy at 298.15 K (kcal/mol): -1615.658089953
Atomization free energy at 298.15 K (kcal/mol): -1496.8944815951