Molecule SMILES: CCOC(=N)C(N)C#N
Rotational constants A, B, C (GHz): 3.8039, 0.8585, 0.7346
Dipole moment mu (Debye): 4.4034
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1533.7247
Zero-point vibrational energy (Hartree): 0.146793
Internal energy at 0 K (Hartree): -435.277119
Internal energy at 298.15 K (Hartree): -435.266961
Enthalpy at 298.15 K (Hartree): -435.266016
Free energy at 298.15 K (Hartree): -435.313225
Heat capacity at 298.15 K (cal/mol K): 35.338
Atomization energy at 0 K (kcal/mol): -1709.7361217601
Atomization energy at 298.15 K (kcal/mol): -1719.358972275
Atomization enthalpy at 298.15 K (kcal/mol): -1729.434256779
Atomization free energy at 298.15 K (kcal/mol): -1588.899223666