Molecule SMILES: COC(=O)C1COC1=N
Rotational constants A, B, C (GHz): 3.22544, 1.13224, 0.94939
Dipole moment mu (Debye): 2.0906
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1242.8781
Zero-point vibrational energy (Hartree): 0.123589
Internal energy at 0 K (Hartree): -475.046851
Internal energy at 298.15 K (Hartree): -475.038018
Enthalpy at 298.15 K (Hartree): -475.037074
Free energy at 298.15 K (Hartree): -475.081731
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1589.7827563381
Atomization energy at 298.15 K (kcal/mol): -1598.45995079
Atomization enthalpy at 298.15 K (kcal/mol): -1607.349870793
Atomization free energy at 298.15 K (kcal/mol): -1481.651660476