Molecule SMILES: CCN(C)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.42323, 1.12564, 1.00159
Dipole moment mu (Debye): 4.0747
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1359.1558
Zero-point vibrational energy (Hartree): 0.203
Internal energy at 0 K (Hartree): -384.473766
Internal energy at 298.15 K (Hartree): -384.462546
Enthalpy at 298.15 K (Hartree): -384.461602
Free energy at 298.15 K (Hartree): -384.510038
Heat capacity at 298.15 K (cal/mol K): 40.929
Atomization energy at 0 K (kcal/mol): -2117.728668362
Atomization energy at 298.15 K (kcal/mol): -2131.129123057
Atomization enthalpy at 298.15 K (kcal/mol): -2144.170015095
Atomization free energy at 298.15 K (kcal/mol): -1964.132662923