Molecule SMILES: COC(C)COC=NC
Rotational constants A, B, C (GHz): 2.45946, 0.88764, 0.75069
Dipole moment mu (Debye): 3.4315
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1648.307
Zero-point vibrational energy (Hartree): 0.190729
Internal energy at 0 K (Hartree): -441.470647
Internal energy at 298.15 K (Hartree): -441.459443
Enthalpy at 298.15 K (Hartree): -441.458498
Free energy at 298.15 K (Hartree): -441.508095
Heat capacity at 298.15 K (cal/mol K): 38.655
Atomization energy at 0 K (kcal/mol): -1991.3665535231
Atomization energy at 298.15 K (kcal/mol): -2003.887868109
Atomization enthalpy at 298.15 K (kcal/mol): -2016.335136633
Atomization free energy at 298.15 K (kcal/mol): -1844.9900391291