Molecule SMILES: COC1CCC(=N)O1
Rotational constants A, B, C (GHz): 3.66977, 1.64464, 1.30566
Dipole moment mu (Debye): 2.8113
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 968.0343
Zero-point vibrational energy (Hartree): 0.142996
Internal energy at 0 K (Hartree): -401.02285
Internal energy at 298.15 K (Hartree): -401.015102
Enthalpy at 298.15 K (Hartree): -401.014158
Free energy at 298.15 K (Hartree): -401.055332
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1614.9031966261
Atomization energy at 298.15 K (kcal/mol): -1625.149791087
Atomization enthalpy at 298.15 K (kcal/mol): -1634.633334604
Atomization free energy at 298.15 K (kcal/mol): -1501.2795144871