Molecule SMILES: CC(=N)OCCOC=N
Rotational constants A, B, C (GHz): 2.66742, 0.93339, 0.77166
Dipole moment mu (Debye): 4.6456
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1519.2856
Zero-point vibrational energy (Hartree): 0.157156
Internal energy at 0 K (Hartree): -456.343075
Internal energy at 298.15 K (Hartree): -456.332806
Enthalpy at 298.15 K (Hartree): -456.331861
Free energy at 298.15 K (Hartree): -456.38054
Heat capacity at 298.15 K (cal/mol K): 35.043
Atomization energy at 0 K (kcal/mol): -1763.052423945
Atomization energy at 298.15 K (kcal/mol): -1773.494173705
Atomization enthalpy at 298.15 K (kcal/mol): -1784.162454214
Atomization free energy at 298.15 K (kcal/mol): -1636.434912943