Molecule SMILES: CCC(N)(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.04216, 1.38445, 1.04031
Dipole moment mu (Debye): 5.1292
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1263.895
Zero-point vibrational energy (Hartree): 0.180698
Internal energy at 0 K (Hartree): -420.419007
Internal energy at 298.15 K (Hartree): -420.408262
Enthalpy at 298.15 K (Hartree): -420.407318
Free energy at 298.15 K (Hartree): -420.454146
Heat capacity at 298.15 K (cal/mol K): 39.68
Atomization energy at 0 K (kcal/mol): -1947.033670182
Atomization energy at 298.15 K (kcal/mol): -1958.954458655
Atomization enthalpy at 298.15 K (kcal/mol): -1970.809358683
Atomization free energy at 298.15 K (kcal/mol): -1805.841635146