Molecule SMILES: CCC(C)(N)C#N
Rotational constants A, B, C (GHz): 3.87909, 1.85138, 1.72368
Dipole moment mu (Debye): 4.6215
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 828.7651
Zero-point vibrational energy (Hartree): 0.147352
Internal energy at 0 K (Hartree): -305.913756
Internal energy at 298.15 K (Hartree): -305.905222
Enthalpy at 298.15 K (Hartree): -305.904277
Free energy at 298.15 K (Hartree): -305.945951
Heat capacity at 298.15 K (cal/mol K): 30.976
Atomization energy at 0 K (kcal/mol): -1574.698694996
Atomization energy at 298.15 K (kcal/mol): -1584.452067383
Atomization enthalpy at 298.15 K (kcal/mol): -1593.9356109
Atomization free energy at 298.15 K (kcal/mol): -1463.540495718