Molecule SMILES: CC1(NC=CC1=O)C#N
Rotational constants A, B, C (GHz): 2.32156, 1.62438, 1.37585
Dipole moment mu (Debye): 6.46
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 994.2239
Zero-point vibrational energy (Hartree): 0.112413
Internal energy at 0 K (Hartree): -416.852789
Internal energy at 298.15 K (Hartree): -416.844426
Enthalpy at 298.15 K (Hartree): -416.843481
Free energy at 298.15 K (Hartree): -416.885647
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1592.754638962
Atomization energy at 298.15 K (kcal/mol): -1600.8388374091
Atomization enthalpy at 298.15 K (kcal/mol): -1609.135133898
Atomization free energy at 298.15 K (kcal/mol): -1490.244141213