Molecule SMILES: CNC(C)C(OC)C#N
Rotational constants A, B, C (GHz): 2.07741, 1.17628, 0.91412
Dipole moment mu (Debye): 3.9508
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1405.0575
Zero-point vibrational energy (Hartree): 0.180223
Internal energy at 0 K (Hartree): -420.397464
Internal energy at 298.15 K (Hartree): -420.386452
Enthalpy at 298.15 K (Hartree): -420.385508
Free energy at 298.15 K (Hartree): -420.433836
Heat capacity at 298.15 K (cal/mol K): 38.435
Atomization energy at 0 K (kcal/mol): -1933.5152437951
Atomization energy at 298.15 K (kcal/mol): -1945.2684873651
Atomization enthalpy at 298.15 K (kcal/mol): -1957.123387393
Atomization free energy at 298.15 K (kcal/mol): -1793.096927356