Molecule SMILES: NC12C3OC3C1OC2=O
Rotational constants A, B, C (GHz): 2.55621, 1.89735, 1.5398
Dipole moment mu (Debye): 5.8509
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 880.6626
Zero-point vibrational energy (Hartree): 0.100616
Internal energy at 0 K (Hartree): -473.772397
Internal energy at 298.15 K (Hartree): -473.765303
Enthalpy at 298.15 K (Hartree): -473.764359
Free energy at 298.15 K (Hartree): -473.803769
Heat capacity at 298.15 K (cal/mol K): 27.474
Atomization energy at 0 K (kcal/mol): -1417.9030211661
Atomization energy at 298.15 K (kcal/mol): -1425.894348281
Atomization enthalpy at 298.15 K (kcal/mol): -1433.598276274
Atomization free energy at 298.15 K (kcal/mol): -1320.941585504