Molecule SMILES: C1CC2C3OC(=N1)C23
Rotational constants A, B, C (GHz): 3.93134, 2.64863, 1.99304
Dipole moment mu (Debye): 3.6455
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 691.691
Zero-point vibrational energy (Hartree): 0.120638
Internal energy at 0 K (Hartree): -362.575098
Internal energy at 298.15 K (Hartree): -362.569467
Enthalpy at 298.15 K (Hartree): -362.568523
Free energy at 298.15 K (Hartree): -362.604439
Heat capacity at 298.15 K (cal/mol K): 23.411
Atomization energy at 0 K (kcal/mol): -1470.9532595351
Atomization energy at 298.15 K (kcal/mol): -1480.75181257
Atomization enthalpy at 298.15 K (kcal/mol): -1489.049364077
Atomization free energy at 298.15 K (kcal/mol): -1368.9855570711