Molecule SMILES: C1C(CN1C=O)(C=O)O
Rotational constants A, B, C (GHz): 4.26738, 0.89223, 0.86397
Dipole moment mu (Debye): 2.6104
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1328.9312
Zero-point vibrational energy (Hartree): 0.122391
Internal energy at 0 K (Hartree): -475.033877
Internal energy at 298.15 K (Hartree): -475.025073
Enthalpy at 298.15 K (Hartree): -475.024129
Free energy at 298.15 K (Hartree): -475.068477
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1581.6414545721
Atomization energy at 298.15 K (kcal/mol): -1590.336846785
Atomization enthalpy at 298.15 K (kcal/mol): -1599.226766788
Atomization free energy at 298.15 K (kcal/mol): -1473.33465619