Molecule SMILES: OC(C=O)(C=O)C1CN1
Rotational constants A, B, C (GHz): 1.95578, 1.61375, 1.16276
Dipole moment mu (Debye): 1.3994
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1092.7883
Zero-point vibrational energy (Hartree): 0.121595
Internal energy at 0 K (Hartree): -475.002244
Internal energy at 298.15 K (Hartree): -474.993295
Enthalpy at 298.15 K (Hartree): -474.992351
Free energy at 298.15 K (Hartree): -475.03635
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1561.7914623751
Atomization energy at 298.15 K (kcal/mol): -1570.395865783
Atomization enthalpy at 298.15 K (kcal/mol): -1579.285785786
Atomization free energy at 298.15 K (kcal/mol): -1453.174674547