Molecule SMILES: C1C=CCOC=N1
Rotational constants A, B, C (GHz): 3.66811, 3.55542, 1.88256
Dipole moment mu (Debye): 1.943
Isotropic polarizability alpha (Bohr^3): 60.29
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 660.1541
Zero-point vibrational energy (Hartree): 0.115028
Internal energy at 0 K (Hartree): -324.570906
Internal energy at 298.15 K (Hartree): -324.56465
Enthalpy at 298.15 K (Hartree): -324.563706
Free energy at 298.15 K (Hartree): -324.601415
Heat capacity at 298.15 K (cal/mol K): 22.51
Atomization energy at 0 K (kcal/mol): -1372.170792755
Atomization energy at 298.15 K (kcal/mol): -1380.687972412
Atomization enthalpy at 298.15 K (kcal/mol): -1388.393155423
Atomization free energy at 298.15 K (kcal/mol): -1280.063139208