Molecule SMILES: CCc1c(ocn1)C=O
Rotational constants A, B, C (GHz): 2.51546, 1.33238, 0.92022
Dipole moment mu (Debye): 2.6303
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1242.079
Zero-point vibrational energy (Hartree): 0.124348
Internal energy at 0 K (Hartree): -437.936975
Internal energy at 298.15 K (Hartree): -437.928636
Enthalpy at 298.15 K (Hartree): -437.927692
Free energy at 298.15 K (Hartree): -437.970855
Heat capacity at 298.15 K (cal/mol K): 29.458
Atomization energy at 0 K (kcal/mol): -1657.5104302171
Atomization energy at 298.15 K (kcal/mol): -1666.498241624
Atomization enthalpy at 298.15 K (kcal/mol): -1675.388161627
Atomization free energy at 298.15 K (kcal/mol): -1549.007849027