Molecule SMILES: N=C1OCC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.31264, 2.0181, 1.16837
Dipole moment mu (Debye): 2.5131
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 986.3012
Zero-point vibrational energy (Hartree): 0.100316
Internal energy at 0 K (Hartree): -473.821199
Internal energy at 298.15 K (Hartree): -473.81365
Enthalpy at 298.15 K (Hartree): -473.812706
Free energy at 298.15 K (Hartree): -473.85372
Heat capacity at 298.15 K (cal/mol K): 27.628
Atomization energy at 0 K (kcal/mol): -1448.526715384
Atomization energy at 298.15 K (kcal/mol): -1456.232525904
Atomization enthalpy at 298.15 K (kcal/mol): -1463.936453897
Atomization free energy at 298.15 K (kcal/mol): -1352.286287563