Molecule SMILES: CCC(C)CNCC#N
Rotational constants A, B, C (GHz): 5.23844, 0.53728, 0.51237
Dipole moment mu (Debye): 4.2355
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 2174.9229
Zero-point vibrational energy (Hartree): 0.204439
Internal energy at 0 K (Hartree): -384.481438
Internal energy at 298.15 K (Hartree): -384.470257
Enthalpy at 298.15 K (Hartree): -384.469313
Free energy at 298.15 K (Hartree): -384.518939
Heat capacity at 298.15 K (cal/mol K): 39.195
Atomization energy at 0 K (kcal/mol): -2122.5429174101
Atomization energy at 298.15 K (kcal/mol): -2135.9678449561
Atomization enthalpy at 298.15 K (kcal/mol): -2149.008736994
Atomization free energy at 298.15 K (kcal/mol): -1969.7181205321