Molecule SMILES: COC1OC(=N)C(C)=C1
Rotational constants A, B, C (GHz): 3.34397, 1.15535, 0.91175
Dipole moment mu (Debye): 2.4048
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1300.9913
Zero-point vibrational energy (Hartree): 0.146876
Internal energy at 0 K (Hartree): -439.112134
Internal energy at 298.15 K (Hartree): -439.103085
Enthalpy at 298.15 K (Hartree): -439.102141
Free energy at 298.15 K (Hartree): -439.146243
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1767.0816592341
Atomization energy at 298.15 K (kcal/mol): -1777.401044739
Atomization enthalpy at 298.15 K (kcal/mol): -1787.476956752
Atomization free energy at 298.15 K (kcal/mol): -1645.3518158331