Molecule SMILES: CC1(NCCC1O)C#N
Rotational constants A, B, C (GHz): 2.0786, 1.59909, 1.27779
Dipole moment mu (Debye): 3.2931
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1092.166
Zero-point vibrational energy (Hartree): 0.15976
Internal energy at 0 K (Hartree): -419.221282
Internal energy at 298.15 K (Hartree): -419.212058
Enthalpy at 298.15 K (Hartree): -419.211114
Free energy at 298.15 K (Hartree): -419.25559
Heat capacity at 298.15 K (cal/mol K): 34.294
Atomization energy at 0 K (kcal/mol): -1823.302073071
Atomization energy at 298.15 K (kcal/mol): -1834.4001972451
Atomization enthalpy at 298.15 K (kcal/mol): -1845.069105263
Atomization free energy at 298.15 K (kcal/mol): -1694.959539828