Molecule SMILES: CN(C=O)C1COC1=O
Rotational constants A, B, C (GHz): 2.77417, 1.17435, 0.9876
Dipole moment mu (Debye): 4.9004
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1209.7896
Zero-point vibrational energy (Hartree): 0.123481
Internal energy at 0 K (Hartree): -475.05818
Internal energy at 298.15 K (Hartree): -475.049354
Enthalpy at 298.15 K (Hartree): -475.048409
Free energy at 298.15 K (Hartree): -475.093007
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1596.891805799
Atomization energy at 298.15 K (kcal/mol): -1605.573392814
Atomization enthalpy at 298.15 K (kcal/mol): -1614.462685308
Atomization free energy at 298.15 K (kcal/mol): -1488.72745196