Molecule SMILES: CCOC(=NC)C1CN1
Rotational constants A, B, C (GHz): 1.83755, 1.31243, 0.82226
Dipole moment mu (Debye): 1.2964
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1468.7353
Zero-point vibrational energy (Hartree): 0.181527
Internal energy at 0 K (Hartree): -420.385071
Internal energy at 298.15 K (Hartree): -420.374713
Enthalpy at 298.15 K (Hartree): -420.373769
Free energy at 298.15 K (Hartree): -420.421563
Heat capacity at 298.15 K (cal/mol K): 36.237
Atomization energy at 0 K (kcal/mol): -1925.738524758
Atomization energy at 298.15 K (kcal/mol): -1937.9021592141
Atomization enthalpy at 298.15 K (kcal/mol): -1949.757059242
Atomization free energy at 298.15 K (kcal/mol): -1785.395509399