Molecule SMILES: CC12CC(C1)OC=N2
Rotational constants A, B, C (GHz): 3.78574, 2.26157, 1.82894
Dipole moment mu (Debye): 1.8188
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 775.4553
Zero-point vibrational energy (Hartree): 0.144135
Internal energy at 0 K (Hartree): -363.865648
Internal energy at 298.15 K (Hartree): -363.859185
Enthalpy at 298.15 K (Hartree): -363.858241
Free energy at 298.15 K (Hartree): -363.895701
Heat capacity at 298.15 K (cal/mol K): 26.406
Atomization energy at 0 K (kcal/mol): -1652.9333795711
Atomization energy at 298.15 K (kcal/mol): -1663.9869506061
Atomization enthalpy at 298.15 K (kcal/mol): -1673.470494123
Atomization free energy at 298.15 K (kcal/mol): -1538.041501743