Molecule SMILES: CCC12COC1C1CN21
Rotational constants A, B, C (GHz): 2.72161, 1.55757, 1.27833
Dipole moment mu (Debye): 0.6143
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1076.9531
Zero-point vibrational energy (Hartree): 0.17117
Internal energy at 0 K (Hartree): -403.071807
Internal energy at 298.15 K (Hartree): -403.063795
Enthalpy at 298.15 K (Hartree): -403.062851
Free energy at 298.15 K (Hartree): -403.104158
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1878.10933664
Atomization energy at 298.15 K (kcal/mol): -1890.8571819751
Atomization enthalpy at 298.15 K (kcal/mol): -1902.119085998
Atomization free energy at 298.15 K (kcal/mol): -1742.161394317