Molecule SMILES: CCc1cc(=O)ocn1
Rotational constants A, B, C (GHz): 3.57881, 1.14127, 0.91979
Dipole moment mu (Debye): 3.1836
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1251.214
Zero-point vibrational energy (Hartree): 0.12486
Internal energy at 0 K (Hartree): -437.956907
Internal energy at 298.15 K (Hartree): -437.948878
Enthalpy at 298.15 K (Hartree): -437.947933
Free energy at 298.15 K (Hartree): -437.990104
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1670.0179396051
Atomization energy at 298.15 K (kcal/mol): -1679.200278802
Atomization enthalpy at 298.15 K (kcal/mol): -1688.089571296
Atomization free energy at 298.15 K (kcal/mol): -1561.086769768