Molecule SMILES: CC1OC1C12CN1CC2
Rotational constants A, B, C (GHz): 3.03026, 1.30607, 1.16785
Dipole moment mu (Debye): 1.9345
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1153.6976
Zero-point vibrational energy (Hartree): 0.170803
Internal energy at 0 K (Hartree): -403.08284
Internal energy at 298.15 K (Hartree): -403.074379
Enthalpy at 298.15 K (Hartree): -403.073435
Free energy at 298.15 K (Hartree): -403.11631
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1885.032643437
Atomization energy at 298.15 K (kcal/mol): -1897.4987372311
Atomization enthalpy at 298.15 K (kcal/mol): -1908.760641254
Atomization free energy at 298.15 K (kcal/mol): -1749.786883685