Molecule SMILES: CNC(C)(CCO)C#N
Rotational constants A, B, C (GHz): 2.45374, 0.97203, 0.85542
Dipole moment mu (Debye): 3.415
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1466.7124
Zero-point vibrational energy (Hartree): 0.180388
Internal energy at 0 K (Hartree): -420.401961
Internal energy at 298.15 K (Hartree): -420.39091
Enthalpy at 298.15 K (Hartree): -420.389966
Free energy at 298.15 K (Hartree): -420.438178
Heat capacity at 298.15 K (cal/mol K): 39.346
Atomization energy at 0 K (kcal/mol): -1936.337151768
Atomization energy at 298.15 K (kcal/mol): -1948.0659224871
Atomization enthalpy at 298.15 K (kcal/mol): -1959.920822515
Atomization free energy at 298.15 K (kcal/mol): -1795.821571434