Molecule SMILES: CCC(CC#N)N1CC1
Rotational constants A, B, C (GHz): 2.40911, 1.18166, 0.8503
Dipole moment mu (Debye): 3.6664
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1388.4314
Zero-point vibrational energy (Hartree): 0.18185
Internal energy at 0 K (Hartree): -383.259486
Internal energy at 298.15 K (Hartree): -383.249669
Enthalpy at 298.15 K (Hartree): -383.248725
Free energy at 298.15 K (Hartree): -383.294582
Heat capacity at 298.15 K (cal/mol K): 35.801
Atomization energy at 0 K (kcal/mol): -1983.608659756
Atomization energy at 298.15 K (kcal/mol): -1996.11240409
Atomization enthalpy at 298.15 K (kcal/mol): -2007.967304118
Atomization free energy at 298.15 K (kcal/mol): -1842.6456655051