Molecule SMILES: CNC(C)(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.00168, 1.43553, 1.0605
Dipole moment mu (Debye): 4.119
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1248.0983
Zero-point vibrational energy (Hartree): 0.180014
Internal energy at 0 K (Hartree): -420.41008
Internal energy at 298.15 K (Hartree): -420.399071
Enthalpy at 298.15 K (Hartree): -420.398127
Free energy at 298.15 K (Hartree): -420.44551
Heat capacity at 298.15 K (cal/mol K): 39.959
Atomization energy at 0 K (kcal/mol): -1941.431897339
Atomization energy at 298.15 K (kcal/mol): -1953.187023436
Atomization enthalpy at 298.15 K (kcal/mol): -1965.041923464
Atomization free energy at 298.15 K (kcal/mol): -1800.422467422