Molecule SMILES: CN=C1OC2C(CO)C12
Rotational constants A, B, C (GHz): 3.17817, 1.05743, 0.95753
Dipole moment mu (Debye): 1.74
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1296.7854
Zero-point vibrational energy (Hartree): 0.14647
Internal energy at 0 K (Hartree): -439.040292
Internal energy at 298.15 K (Hartree): -439.031236
Enthalpy at 298.15 K (Hartree): -439.030292
Free energy at 298.15 K (Hartree): -439.074913
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1722.0001576561
Atomization energy at 298.15 K (kcal/mol): -1732.315150598
Atomization enthalpy at 298.15 K (kcal/mol): -1742.391062611
Atomization free energy at 298.15 K (kcal/mol): -1600.591598863