Molecule SMILES: CN=COC1COC1=N
Rotational constants A, B, C (GHz): 3.92061, 0.85943, 0.73376
Dipole moment mu (Debye): 2.1993
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1525.7454
Zero-point vibrational energy (Hartree): 0.134493
Internal energy at 0 K (Hartree): -455.125069
Internal energy at 298.15 K (Hartree): -455.115898
Enthalpy at 298.15 K (Hartree): -455.114954
Free energy at 298.15 K (Hartree): -455.160552
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1626.594316805
Atomization energy at 298.15 K (kcal/mol): -1635.947965959
Atomization enthalpy at 298.15 K (kcal/mol): -1645.430881967
Atomization free energy at 298.15 K (kcal/mol): -1512.104044737