Molecule SMILES: CN1CC(O)(C=O)C1=O
Rotational constants A, B, C (GHz): 2.27513, 1.38253, 1.21873
Dipole moment mu (Debye): 2.8644
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1109.3529
Zero-point vibrational energy (Hartree): 0.121476
Internal energy at 0 K (Hartree): -475.042574
Internal energy at 298.15 K (Hartree): -475.032996
Enthalpy at 298.15 K (Hartree): -475.032052
Free energy at 298.15 K (Hartree): -475.077444
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1587.0989003451
Atomization energy at 298.15 K (kcal/mol): -1595.308600592
Atomization enthalpy at 298.15 K (kcal/mol): -1604.1985205951
Atomization free energy at 298.15 K (kcal/mol): -1478.961529393