Molecule SMILES: O=C1NC=CC2CC2O1
Rotational constants A, B, C (GHz): 2.81087, 1.74054, 1.24872
Dipole moment mu (Debye): 3.9145
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 986.0077
Zero-point vibrational energy (Hartree): 0.126318
Internal energy at 0 K (Hartree): -437.906092
Internal energy at 298.15 K (Hartree): -437.898717
Enthalpy at 298.15 K (Hartree): -437.897772
Free energy at 298.15 K (Hartree): -437.938406
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1638.13106977
Atomization energy at 298.15 K (kcal/mol): -1647.723799853
Atomization enthalpy at 298.15 K (kcal/mol): -1656.613092347
Atomization free energy at 298.15 K (kcal/mol): -1528.645809486