Molecule SMILES: CNC12C(O)C1OC2=O
Rotational constants A, B, C (GHz): 2.14294, 1.62342, 1.22216
Dipole moment mu (Debye): 2.8924
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1068.3266
Zero-point vibrational energy (Hartree): 0.123179
Internal energy at 0 K (Hartree): -474.994217
Internal energy at 298.15 K (Hartree): -474.98567
Enthalpy at 298.15 K (Hartree): -474.984726
Free energy at 298.15 K (Hartree): -475.027567
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1556.754447632
Atomization energy at 298.15 K (kcal/mol): -1565.611109658
Atomization enthalpy at 298.15 K (kcal/mol): -1574.5010296611
Atomization free energy at 298.15 K (kcal/mol): -1447.663263