Molecule SMILES: OC1CC11CC(=N)O1
Rotational constants A, B, C (GHz): 5.21528, 1.3616, 1.25152
Dipole moment mu (Debye): 3.6821
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 969.4953
Zero-point vibrational energy (Hartree): 0.117889
Internal energy at 0 K (Hartree): -399.771133
Internal energy at 298.15 K (Hartree): -399.763766
Enthalpy at 298.15 K (Hartree): -399.762822
Free energy at 298.15 K (Hartree): -399.802739
Heat capacity at 298.15 K (cal/mol K): 27.89
Atomization energy at 0 K (kcal/mol): -1457.2911335871
Atomization energy at 298.15 K (kcal/mol): -1465.9997034891
Atomization enthalpy at 298.15 K (kcal/mol): -1474.297254996
Atomization free energy at 298.15 K (kcal/mol): -1356.4887153361