Molecule SMILES: CC(O)C1NC11COC1
Rotational constants A, B, C (GHz): 3.305, 1.01937, 0.89264
Dipole moment mu (Debye): 3.174
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1361.6784
Zero-point vibrational energy (Hartree): 0.169526
Internal energy at 0 K (Hartree): -440.228685
Internal energy at 298.15 K (Hartree): -440.219212
Enthalpy at 298.15 K (Hartree): -440.218268
Free energy at 298.15 K (Hartree): -440.263535
Heat capacity at 298.15 K (cal/mol K): 34.683
Atomization energy at 0 K (kcal/mol): -1839.875840779
Atomization energy at 298.15 K (kcal/mol): -1851.7062679561
Atomization enthalpy at 298.15 K (kcal/mol): -1862.968171979
Atomization free energy at 298.15 K (kcal/mol): -1705.240019775