Molecule SMILES: CNC(C#N)C(C)(C)O
Rotational constants A, B, C (GHz): 2.04414, 1.38702, 1.01211
Dipole moment mu (Debye): 3.96
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1284.5983
Zero-point vibrational energy (Hartree): 0.179697
Internal energy at 0 K (Hartree): -420.416527
Internal energy at 298.15 K (Hartree): -420.405519
Enthalpy at 298.15 K (Hartree): -420.404575
Free energy at 298.15 K (Hartree): -420.452013
Heat capacity at 298.15 K (cal/mol K): 39.973
Atomization energy at 0 K (kcal/mol): -1945.477447862
Atomization energy at 298.15 K (kcal/mol): -1957.2332014681
Atomization enthalpy at 298.15 K (kcal/mol): -1969.088101496
Atomization free energy at 298.15 K (kcal/mol): -1804.503158449