Molecule SMILES: CCC(C)(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.25117, 1.32607, 1.18122
Dipole moment mu (Debye): 2.6526
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1213.1309
Zero-point vibrational energy (Hartree): 0.180752
Internal energy at 0 K (Hartree): -383.261144
Internal energy at 298.15 K (Hartree): -383.251073
Enthalpy at 298.15 K (Hartree): -383.250128
Free energy at 298.15 K (Hartree): -383.295792
Heat capacity at 298.15 K (cal/mol K): 37.152
Atomization energy at 0 K (kcal/mol): -1984.649069678
Atomization energy at 298.15 K (kcal/mol): -1996.9934267261
Atomization enthalpy at 298.15 K (kcal/mol): -2008.847699245
Atomization free energy at 298.15 K (kcal/mol): -1843.4049513951