Molecule SMILES: COC12C3CN=C1OC23
Rotational constants A, B, C (GHz): 3.05864, 1.58467, 1.40294
Dipole moment mu (Debye): 3.0619
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 970.6931
Zero-point vibrational energy (Hartree): 0.121929
Internal energy at 0 K (Hartree): -437.723656
Internal energy at 298.15 K (Hartree): -437.715914
Enthalpy at 298.15 K (Hartree): -437.71497
Free energy at 298.15 K (Hartree): -437.75587
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -1523.6508378461
Atomization energy at 298.15 K (kcal/mol): -1533.0132721261
Atomization enthalpy at 298.15 K (kcal/mol): -1541.903192129
Atomization free energy at 298.15 K (kcal/mol): -1414.102826662