Molecule SMILES: C1C=CC2CC1OC=N2
Rotational constants A, B, C (GHz): 2.51496, 2.09017, 1.62514
Dipole moment mu (Debye): 2.3447
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 897.0535
Zero-point vibrational energy (Hartree): 0.152103
Internal energy at 0 K (Hartree): -401.978687
Internal energy at 298.15 K (Hartree): -401.972111
Enthalpy at 298.15 K (Hartree): -401.971167
Free energy at 298.15 K (Hartree): -402.009395
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1820.018318474
Atomization energy at 298.15 K (kcal/mol): -1831.8901612451
Atomization enthalpy at 298.15 K (kcal/mol): -1841.966073258
Atomization free energy at 298.15 K (kcal/mol): -1696.4103406361