Molecule SMILES: COC=NC1CCOC1
Rotational constants A, B, C (GHz): 5.73164, 0.66234, 0.62825
Dipole moment mu (Debye): 3.5563
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1802.6608
Zero-point vibrational energy (Hartree): 0.170767
Internal energy at 0 K (Hartree): -440.278582
Internal energy at 298.15 K (Hartree): -440.269026
Enthalpy at 298.15 K (Hartree): -440.268082
Free energy at 298.15 K (Hartree): -440.315226
Heat capacity at 298.15 K (cal/mol K): 33.028
Atomization energy at 0 K (kcal/mol): -1871.186657352
Atomization energy at 298.15 K (kcal/mol): -1882.965001282
Atomization enthalpy at 298.15 K (kcal/mol): -1894.226905305
Atomization free energy at 298.15 K (kcal/mol): -1737.676587494