Molecule SMILES: CC1CC2OC=NC12
Rotational constants A, B, C (GHz): 3.7319, 2.07779, 1.66173
Dipole moment mu (Debye): 1.5418
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 821.0848
Zero-point vibrational energy (Hartree): 0.144264
Internal energy at 0 K (Hartree): -363.870432
Internal energy at 298.15 K (Hartree): -363.863697
Enthalpy at 298.15 K (Hartree): -363.862753
Free energy at 298.15 K (Hartree): -363.901392
Heat capacity at 298.15 K (cal/mol K): 26.058
Atomization energy at 0 K (kcal/mol): -1655.935382627
Atomization energy at 298.15 K (kcal/mol): -1666.8182712141
Atomization enthalpy at 298.15 K (kcal/mol): -1676.301814731
Atomization free energy at 298.15 K (kcal/mol): -1541.612655462