Molecule SMILES: CC12C3CC1C(=N)OC23
Rotational constants A, B, C (GHz): 2.88361, 1.55529, 1.48413
Dipole moment mu (Debye): 3.2118
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 991.4013
Zero-point vibrational energy (Hartree): 0.149441
Internal energy at 0 K (Hartree): -401.939577
Internal energy at 298.15 K (Hartree): -401.932261
Enthalpy at 298.15 K (Hartree): -401.931316
Free energy at 298.15 K (Hartree): -401.971081
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1795.4764414841
Atomization energy at 298.15 K (kcal/mol): -1806.8839275951
Atomization enthalpy at 298.15 K (kcal/mol): -1816.959212099
Atomization free energy at 298.15 K (kcal/mol): -1672.3679608101