Molecule SMILES: COCC1(C)COC=N1
Rotational constants A, B, C (GHz): 3.16407, 1.04616, 0.98119
Dipole moment mu (Debye): 1.3068
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1311.8638
Zero-point vibrational energy (Hartree): 0.170227
Internal energy at 0 K (Hartree): -440.29168
Internal energy at 298.15 K (Hartree): -440.282201
Enthalpy at 298.15 K (Hartree): -440.281257
Free energy at 298.15 K (Hartree): -440.32669
Heat capacity at 298.15 K (cal/mol K): 33.888
Atomization energy at 0 K (kcal/mol): -1879.4057702341
Atomization energy at 298.15 K (kcal/mol): -1891.2324323571
Atomization enthalpy at 298.15 K (kcal/mol): -1902.49433638
Atomization free energy at 298.15 K (kcal/mol): -1744.8703506701