Molecule SMILES: OC1C=CCOC1=N
Rotational constants A, B, C (GHz): 3.21896, 2.24874, 1.40091
Dipole moment mu (Debye): 3.2855
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 849.3047
Zero-point vibrational energy (Hartree): 0.119798
Internal energy at 0 K (Hartree): -399.809232
Internal energy at 298.15 K (Hartree): -399.802213
Enthalpy at 298.15 K (Hartree): -399.801269
Free energy at 298.15 K (Hartree): -399.840621
Heat capacity at 298.15 K (cal/mol K): 26.654
Atomization energy at 0 K (kcal/mol): -1481.1985989781
Atomization energy at 298.15 K (kcal/mol): -1490.1255420121
Atomization enthalpy at 298.15 K (kcal/mol): -1498.423093519
Atomization free energy at 298.15 K (kcal/mol): -1380.260011274