Molecule SMILES: CC(C)(C#N)NCCO
Rotational constants A, B, C (GHz): 2.58486, 0.90595, 0.82695
Dipole moment mu (Debye): 3.965
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1501.8755
Zero-point vibrational energy (Hartree): 0.18096
Internal energy at 0 K (Hartree): -420.408191
Internal energy at 298.15 K (Hartree): -420.397553
Enthalpy at 298.15 K (Hartree): -420.396608
Free energy at 298.15 K (Hartree): -420.444377
Heat capacity at 298.15 K (cal/mol K): 38.564
Atomization energy at 0 K (kcal/mol): -1940.246532838
Atomization energy at 298.15 K (kcal/mol): -1952.2344647741
Atomization enthalpy at 298.15 K (kcal/mol): -1964.088737293
Atomization free energy at 298.15 K (kcal/mol): -1799.711499725