Molecule SMILES: c1coc2c1CC(=O)C2
Rotational constants A, B, C (GHz): 4.67557, 1.27125, 1.012
Dipole moment mu (Debye): 2.3233
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1092.6505
Zero-point vibrational energy (Hartree): 0.114323
Internal energy at 0 K (Hartree): -420.679543
Internal energy at 298.15 K (Hartree): -420.672749
Enthalpy at 298.15 K (Hartree): -420.671805
Free energy at 298.15 K (Hartree): -420.711039
Heat capacity at 298.15 K (cal/mol K): 26.426
Atomization energy at 0 K (kcal/mol): -1644.9163245871
Atomization energy at 298.15 K (kcal/mol): -1653.9857121641
Atomization enthalpy at 298.15 K (kcal/mol): -1662.282636162
Atomization free energy at 298.15 K (kcal/mol): -1541.9113497461