Molecule SMILES: CC12CC1C1COC1=N2
Rotational constants A, B, C (GHz): 3.88404, 1.42531, 1.23867
Dipole moment mu (Debye): 3.3735
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1043.0739
Zero-point vibrational energy (Hartree): 0.148842
Internal energy at 0 K (Hartree): -401.911765
Internal energy at 298.15 K (Hartree): -401.904431
Enthalpy at 298.15 K (Hartree): -401.903487
Free energy at 298.15 K (Hartree): -401.943166
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1778.0241611761
Atomization energy at 298.15 K (kcal/mol): -1789.4203521251
Atomization enthalpy at 298.15 K (kcal/mol): -1799.496264138
Atomization free energy at 298.15 K (kcal/mol): -1654.8510470751