Molecule SMILES: CC(C)OC=NCCO
Rotational constants A, B, C (GHz): 4.2855, 0.56241, 0.55105
Dipole moment mu (Debye): 4.7574
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 2121.504
Zero-point vibrational energy (Hartree): 0.191431
Internal energy at 0 K (Hartree): -441.487172
Internal energy at 298.15 K (Hartree): -441.47623
Enthalpy at 298.15 K (Hartree): -441.475286
Free energy at 298.15 K (Hartree): -441.524582
Heat capacity at 298.15 K (cal/mol K): 38.657
Atomization energy at 0 K (kcal/mol): -2001.736139748
Atomization energy at 298.15 K (kcal/mol): -2014.421861692
Atomization enthalpy at 298.15 K (kcal/mol): -2026.869757725
Atomization free energy at 298.15 K (kcal/mol): -1855.335780012