Molecule SMILES: CN(C)C(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.08928, 1.40293, 1.07467
Dipole moment mu (Debye): 3.4617
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1235.2485
Zero-point vibrational energy (Hartree): 0.180073
Internal energy at 0 K (Hartree): -420.396217
Internal energy at 298.15 K (Hartree): -420.385463
Enthalpy at 298.15 K (Hartree): -420.384519
Free energy at 298.15 K (Hartree): -420.431418
Heat capacity at 298.15 K (cal/mol K): 39.281
Atomization energy at 0 K (kcal/mol): -1932.732740072
Atomization energy at 298.15 K (kcal/mol): -1944.6478809641
Atomization enthalpy at 298.15 K (kcal/mol): -1956.502780992
Atomization free energy at 298.15 K (kcal/mol): -1791.579610594