Molecule SMILES: COC(C)=NC1CC1C
Rotational constants A, B, C (GHz): 2.57131, 0.9914, 0.81389
Dipole moment mu (Debye): 0.703
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1521.6557
Zero-point vibrational energy (Hartree): 0.191814
Internal energy at 0 K (Hartree): -404.347029
Internal energy at 298.15 K (Hartree): -404.336395
Enthalpy at 298.15 K (Hartree): -404.33545
Free energy at 298.15 K (Hartree): -404.383451
Heat capacity at 298.15 K (cal/mol K): 38.01
Atomization energy at 0 K (kcal/mol): -2050.470998724
Atomization energy at 298.15 K (kcal/mol): -2063.350620949
Atomization enthalpy at 298.15 K (kcal/mol): -2075.797889473
Atomization free energy at 298.15 K (kcal/mol): -1903.706683768