Molecule SMILES: C1OC2CC=CC22NC12
Rotational constants A, B, C (GHz): 2.91252, 1.8657, 1.32373
Dipole moment mu (Debye): 2.3092
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 969.9069
Zero-point vibrational energy (Hartree): 0.150479
Internal energy at 0 K (Hartree): -401.932861
Internal energy at 298.15 K (Hartree): -401.925955
Enthalpy at 298.15 K (Hartree): -401.925011
Free energy at 298.15 K (Hartree): -401.964209
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -1791.2620910401
Atomization energy at 298.15 K (kcal/mol): -1802.926855841
Atomization enthalpy at 298.15 K (kcal/mol): -1813.002767854
Atomization free energy at 298.15 K (kcal/mol): -1668.0557189621