Molecule SMILES: COC1CN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.81549, 1.03157, 0.85409
Dipole moment mu (Debye): 4.8937
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1314.0202
Zero-point vibrational energy (Hartree): 0.122575
Internal energy at 0 K (Hartree): -475.042803
Internal energy at 298.15 K (Hartree): -475.033743
Enthalpy at 298.15 K (Hartree): -475.032799
Free energy at 298.15 K (Hartree): -475.077494
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1587.242599906
Atomization energy at 298.15 K (kcal/mol): -1595.777349815
Atomization enthalpy at 298.15 K (kcal/mol): -1604.667269818
Atomization free energy at 298.15 K (kcal/mol): -1478.992904843