Molecule SMILES: CNC1(COC1=O)C=O
Rotational constants A, B, C (GHz): 2.17844, 1.52235, 1.25735
Dipole moment mu (Debye): 2.6709
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1064.3101
Zero-point vibrational energy (Hartree): 0.122725
Internal energy at 0 K (Hartree): -475.031244
Internal energy at 298.15 K (Hartree): -475.022215
Enthalpy at 298.15 K (Hartree): -475.021271
Free energy at 298.15 K (Hartree): -475.065736
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1579.9892233751
Atomization energy at 298.15 K (kcal/mol): -1588.543426063
Atomization enthalpy at 298.15 K (kcal/mol): -1597.433346066
Atomization free energy at 298.15 K (kcal/mol): -1471.614654021