Molecule SMILES: O=C1NC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.8794, 1.71148, 1.15984
Dipole moment mu (Debye): 6.6114
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 990.6669
Zero-point vibrational energy (Hartree): 0.101958
Internal energy at 0 K (Hartree): -473.856689
Internal energy at 298.15 K (Hartree): -473.849439
Enthalpy at 298.15 K (Hartree): -473.848495
Free energy at 298.15 K (Hartree): -473.889086
Heat capacity at 298.15 K (cal/mol K): 27.177
Atomization energy at 0 K (kcal/mol): -1470.7970097941
Atomization energy at 298.15 K (kcal/mol): -1478.6904455051
Atomization enthalpy at 298.15 K (kcal/mol): -1486.394373498
Atomization free energy at 298.15 K (kcal/mol): -1374.4787708571