Molecule SMILES: CCC(C)(C#N)N(C)C
Rotational constants A, B, C (GHz): 2.02661, 1.39752, 1.05941
Dipole moment mu (Debye): 3.9828
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1293.5065
Zero-point vibrational energy (Hartree): 0.203363
Internal energy at 0 K (Hartree): -384.472008
Internal energy at 298.15 K (Hartree): -384.4609
Enthalpy at 298.15 K (Hartree): -384.459955
Free energy at 298.15 K (Hartree): -384.507621
Heat capacity at 298.15 K (cal/mol K): 40.756
Atomization energy at 0 K (kcal/mol): -2116.6255075401
Atomization energy at 298.15 K (kcal/mol): -2130.096243243
Atomization enthalpy at 298.15 K (kcal/mol): -2143.136507772
Atomization free energy at 298.15 K (kcal/mol): -1962.61597367