Molecule SMILES: CC(CC#N)C1CN1
Rotational constants A, B, C (GHz): 4.51642, 1.09451, 0.95557
Dipole moment mu (Debye): 3.043
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1209.7127
Zero-point vibrational energy (Hartree): 0.153787
Internal energy at 0 K (Hartree): -343.977517
Internal energy at 298.15 K (Hartree): -343.968872
Enthalpy at 298.15 K (Hartree): -343.967928
Free energy at 298.15 K (Hartree): -344.011141
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1710.861245397
Atomization energy at 298.15 K (kcal/mol): -1721.434144538
Atomization enthalpy at 298.15 K (kcal/mol): -1731.51068406
Atomization free energy at 298.15 K (kcal/mol): -1591.4726380751