Molecule SMILES: CC1C2C3OC3CCN12
Rotational constants A, B, C (GHz): 2.33079, 1.78499, 1.52288
Dipole moment mu (Debye): 0.9343
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 995.7812
Zero-point vibrational energy (Hartree): 0.172856
Internal energy at 0 K (Hartree): -403.1043
Internal energy at 298.15 K (Hartree): -403.096462
Enthalpy at 298.15 K (Hartree): -403.095518
Free energy at 298.15 K (Hartree): -403.136379
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1898.4989865771
Atomization energy at 298.15 K (kcal/mol): -1911.356018478
Atomization enthalpy at 298.15 K (kcal/mol): -1922.617922501
Atomization free energy at 298.15 K (kcal/mol): -1762.380361806