Molecule SMILES: C1C2OCCN=COC12
Rotational constants A, B, C (GHz): 2.63897, 1.79096, 1.1905
Dipole moment mu (Debye): 1.6425
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1032.909
Zero-point vibrational energy (Hartree): 0.148647
Internal energy at 0 K (Hartree): -439.047876
Internal energy at 298.15 K (Hartree): -439.04032
Enthalpy at 298.15 K (Hartree): -439.039376
Free energy at 298.15 K (Hartree): -439.079703
Heat capacity at 298.15 K (cal/mol K): 29.649
Atomization energy at 0 K (kcal/mol): -1726.759185912
Atomization energy at 298.15 K (kcal/mol): -1738.0154423541
Atomization enthalpy at 298.15 K (kcal/mol): -1748.091354367
Atomization free energy at 298.15 K (kcal/mol): -1603.5973669731