Molecule SMILES: CC1CC11COC(=N)C1
Rotational constants A, B, C (GHz): 4.05694, 1.04676, 0.94825
Dipole moment mu (Debye): 3.3887
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1300.3989
Zero-point vibrational energy (Hartree): 0.171756
Internal energy at 0 K (Hartree): -403.162412
Internal energy at 298.15 K (Hartree): -403.153855
Enthalpy at 298.15 K (Hartree): -403.152911
Free energy at 298.15 K (Hartree): -403.195694
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1934.9647895851
Atomization energy at 298.15 K (kcal/mol): -1947.3706425151
Atomization enthalpy at 298.15 K (kcal/mol): -1958.632546538
Atomization free energy at 298.15 K (kcal/mol): -1799.6010581411