Molecule SMILES: CC1CC2OC12C1CN1
Rotational constants A, B, C (GHz): 3.03828, 1.32557, 1.09794
Dipole moment mu (Debye): 2.2305
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1175.6852
Zero-point vibrational energy (Hartree): 0.171035
Internal energy at 0 K (Hartree): -403.086985
Internal energy at 298.15 K (Hartree): -403.078482
Enthalpy at 298.15 K (Hartree): -403.077538
Free energy at 298.15 K (Hartree): -403.120261
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1887.6336682421
Atomization energy at 298.15 K (kcal/mol): -1900.073406658
Atomization enthalpy at 298.15 K (kcal/mol): -1911.335310681
Atomization free energy at 298.15 K (kcal/mol): -1752.2661717441