Molecule SMILES: CC1NC1CC#N
Rotational constants A, B, C (GHz): 7.31097, 1.3971, 1.27631
Dipole moment mu (Debye): 4.6702
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 926.7937
Zero-point vibrational energy (Hartree): 0.125251
Internal energy at 0 K (Hartree): -304.691526
Internal energy at 298.15 K (Hartree): -304.684063
Enthalpy at 298.15 K (Hartree): -304.683119
Free energy at 298.15 K (Hartree): -304.723547
Heat capacity at 298.15 K (cal/mol K): 26.22
Atomization energy at 0 K (kcal/mol): -1435.58998984
Atomization energy at 298.15 K (kcal/mol): -1444.238318878
Atomization enthalpy at 298.15 K (kcal/mol): -1452.536497894
Atomization free energy at 298.15 K (kcal/mol): -1337.693565768