Molecule SMILES: CC(NC=O)C1COC1
Rotational constants A, B, C (GHz): 2.32166, 1.19425, 0.88829
Dipole moment mu (Debye): 4.7913
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1340.025
Zero-point vibrational energy (Hartree): 0.170353
Internal energy at 0 K (Hartree): -440.289155
Internal energy at 298.15 K (Hartree): -440.279444
Enthalpy at 298.15 K (Hartree): -440.2785
Free energy at 298.15 K (Hartree): -440.325066
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -1877.821310009
Atomization energy at 298.15 K (kcal/mol): -1889.502390044
Atomization enthalpy at 298.15 K (kcal/mol): -1900.764294067
Atomization free energy at 298.15 K (kcal/mol): -1743.851276054