Molecule SMILES: CCC(C)N(C)CC#N
Rotational constants A, B, C (GHz): 2.09149, 1.0563, 0.88181
Dipole moment mu (Debye): 4.3445
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1473.5201
Zero-point vibrational energy (Hartree): 0.203656
Internal energy at 0 K (Hartree): -384.475122
Internal energy at 298.15 K (Hartree): -384.464026
Enthalpy at 298.15 K (Hartree): -384.463082
Free energy at 298.15 K (Hartree): -384.511653
Heat capacity at 298.15 K (cal/mol K): 39.767
Atomization energy at 0 K (kcal/mol): -2118.579570566
Atomization energy at 298.15 K (kcal/mol): -2132.0578363771
Atomization enthalpy at 298.15 K (kcal/mol): -2145.098728415
Atomization free energy at 298.15 K (kcal/mol): -1965.1460899581