Molecule SMILES: CC(NCC#N)C1CN1
Rotational constants A, B, C (GHz): 3.23759, 0.78411, 0.66376
Dipole moment mu (Debye): 4.9958
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1669.6409
Zero-point vibrational energy (Hartree): 0.170769
Internal energy at 0 K (Hartree): -399.297998
Internal energy at 298.15 K (Hartree): -399.288094
Enthalpy at 298.15 K (Hartree): -399.28715
Free energy at 298.15 K (Hartree): -399.333993
Heat capacity at 298.15 K (cal/mol K): 35.251
Atomization energy at 0 K (kcal/mol): -1859.17111502
Atomization energy at 298.15 K (kcal/mol): -1870.731085818
Atomization enthalpy at 298.15 K (kcal/mol): -1881.992989841
Atomization free energy at 298.15 K (kcal/mol): -1725.149625327