Molecule SMILES: C1CC2C1C21COC=N1
Rotational constants A, B, C (GHz): 4.1047, 1.30451, 1.17903
Dipole moment mu (Debye): 1.4675
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1074.0036
Zero-point vibrational energy (Hartree): 0.149893
Internal energy at 0 K (Hartree): -401.92887
Internal energy at 298.15 K (Hartree): -401.921708
Enthalpy at 298.15 K (Hartree): -401.920764
Free energy at 298.15 K (Hartree): -401.960637
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1788.7577026211
Atomization energy at 298.15 K (kcal/mol): -1800.2618251181
Atomization enthalpy at 298.15 K (kcal/mol): -1810.337737131
Atomization free energy at 298.15 K (kcal/mol): -1665.8142568141