Molecule SMILES: CC12COC1CC1CN21
Rotational constants A, B, C (GHz): 2.35881, 1.87878, 1.62304
Dipole moment mu (Debye): 0.8032
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 964.4919
Zero-point vibrational energy (Hartree): 0.172542
Internal energy at 0 K (Hartree): -403.1151
Internal energy at 298.15 K (Hartree): -403.107602
Enthalpy at 298.15 K (Hartree): -403.106658
Free energy at 298.15 K (Hartree): -403.146499
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1905.2760837771
Atomization energy at 298.15 K (kcal/mol): -1918.346468738
Atomization enthalpy at 298.15 K (kcal/mol): -1929.608372761
Atomization free energy at 298.15 K (kcal/mol): -1768.730752886