Molecule SMILES: CNC(CC(C)O)C#N
Rotational constants A, B, C (GHz): 2.48828, 0.93536, 0.75857
Dipole moment mu (Debye): 4.0417
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1565.6066
Zero-point vibrational energy (Hartree): 0.180866
Internal energy at 0 K (Hartree): -420.408864
Internal energy at 298.15 K (Hartree): -420.397965
Enthalpy at 298.15 K (Hartree): -420.397021
Free energy at 298.15 K (Hartree): -420.445696
Heat capacity at 298.15 K (cal/mol K): 38.587
Atomization energy at 0 K (kcal/mol): -1940.668846395
Atomization energy at 298.15 K (kcal/mol): -1952.4929984821
Atomization enthalpy at 298.15 K (kcal/mol): -1964.34789851
Atomization free energy at 298.15 K (kcal/mol): -1800.539184096