Molecule SMILES: CC(C#N)N(C)CCO
Rotational constants A, B, C (GHz): 2.19697, 1.05044, 0.93746
Dipole moment mu (Debye): 4.4607
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1394.3087
Zero-point vibrational energy (Hartree): 0.181026
Internal energy at 0 K (Hartree): -420.398762
Internal energy at 298.15 K (Hartree): -420.388198
Enthalpy at 298.15 K (Hartree): -420.387254
Free energy at 298.15 K (Hartree): -420.434811
Heat capacity at 298.15 K (cal/mol K): 37.871
Atomization energy at 0 K (kcal/mol): -1934.329750477
Atomization energy at 298.15 K (kcal/mol): -1946.364118079
Atomization enthalpy at 298.15 K (kcal/mol): -1958.219018107
Atomization free energy at 298.15 K (kcal/mol): -1793.7087486311