Molecule SMILES: CC1=CC2CC1OC=N2
Rotational constants A, B, C (GHz): 2.833, 1.73192, 1.53082
Dipole moment mu (Debye): 2.2376
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 952.8066
Zero-point vibrational energy (Hartree): 0.150644
Internal energy at 0 K (Hartree): -401.968822
Internal energy at 298.15 K (Hartree): -401.961745
Enthalpy at 298.15 K (Hartree): -401.960801
Free energy at 298.15 K (Hartree): -402.000006
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1813.8279421891
Atomization energy at 298.15 K (kcal/mol): -1825.3854029511
Atomization enthalpy at 298.15 K (kcal/mol): -1835.461314964
Atomization free energy at 298.15 K (kcal/mol): -1690.5186586351