Molecule SMILES: CC12CC=CC1OC2=N
Rotational constants A, B, C (GHz): 2.46321, 1.71183, 1.44587
Dipole moment mu (Debye): 2.6462
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 995.5978
Zero-point vibrational energy (Hartree): 0.14872
Internal energy at 0 K (Hartree): -401.967254
Internal energy at 298.15 K (Hartree): -401.959494
Enthalpy at 298.15 K (Hartree): -401.95855
Free energy at 298.15 K (Hartree): -401.999328
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1812.8440080771
Atomization energy at 298.15 K (kcal/mol): -1823.9728801921
Atomization enthalpy at 298.15 K (kcal/mol): -1834.048792205
Atomization free energy at 298.15 K (kcal/mol): -1690.0932075331