Molecule SMILES: C1OC1C1CCN=CO1
Rotational constants A, B, C (GHz): 3.85372, 1.18677, 1.01204
Dipole moment mu (Debye): 2.5888
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1180.9473
Zero-point vibrational energy (Hartree): 0.14923
Internal energy at 0 K (Hartree): -439.072348
Internal energy at 298.15 K (Hartree): -439.06454
Enthalpy at 298.15 K (Hartree): -439.063595
Free energy at 298.15 K (Hartree): -439.105257
Heat capacity at 298.15 K (cal/mol K): 29.219
Atomization energy at 0 K (kcal/mol): -1742.1155861601
Atomization energy at 298.15 K (kcal/mol): -1753.213710334
Atomization enthalpy at 298.15 K (kcal/mol): -1763.288994838
Atomization free energy at 298.15 K (kcal/mol): -1619.632731959