Molecule SMILES: CN(C)CC1OC1C#N
Rotational constants A, B, C (GHz): 3.16753, 0.89931, 0.79701
Dipole moment mu (Debye): 3.2863
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1480.6125
Zero-point vibrational energy (Hartree): 0.157401
Internal energy at 0 K (Hartree): -419.176116
Internal energy at 298.15 K (Hartree): -419.166394
Enthalpy at 298.15 K (Hartree): -419.16545
Free energy at 298.15 K (Hartree): -419.211486
Heat capacity at 298.15 K (cal/mol K): 34.552
Atomization energy at 0 K (kcal/mol): -1794.960001577
Atomization energy at 298.15 K (kcal/mol): -1805.7456262691
Atomization enthalpy at 298.15 K (kcal/mol): -1816.414534287
Atomization free energy at 298.15 K (kcal/mol): -1667.283882892