Molecule SMILES: COC1CN(C=N)C1=O
Rotational constants A, B, C (GHz): 3.78471, 1.03857, 0.85846
Dipole moment mu (Debye): 4.1697
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1333.7447
Zero-point vibrational energy (Hartree): 0.135026
Internal energy at 0 K (Hartree): -455.144673
Internal energy at 298.15 K (Hartree): -455.135455
Enthalpy at 298.15 K (Hartree): -455.13451
Free energy at 298.15 K (Hartree): -455.179484
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1638.8960032411
Atomization energy at 298.15 K (kcal/mol): -1648.220159472
Atomization enthalpy at 298.15 K (kcal/mol): -1657.702447971
Atomization free energy at 298.15 K (kcal/mol): -1523.9840451251