Molecule SMILES: CC1C2OC=NC1C=C2
Rotational constants A, B, C (GHz): 2.37013, 1.99138, 1.87812
Dipole moment mu (Debye): 1.933
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 885.3139
Zero-point vibrational energy (Hartree): 0.150676
Internal energy at 0 K (Hartree): -401.961655
Internal energy at 298.15 K (Hartree): -401.954664
Enthalpy at 298.15 K (Hartree): -401.95372
Free energy at 298.15 K (Hartree): -401.992589
Heat capacity at 298.15 K (cal/mol K): 28.492
Atomization energy at 0 K (kcal/mol): -1809.3305851861
Atomization energy at 298.15 K (kcal/mol): -1820.942011722
Atomization enthalpy at 298.15 K (kcal/mol): -1831.017923735
Atomization free energy at 298.15 K (kcal/mol): -1685.864424382