Molecule SMILES: CC(=O)C1CCOC1
Rotational constants A, B, C (GHz): 4.10016, 1.42601, 1.20779
Dipole moment mu (Debye): 1.9492
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1031.2574
Zero-point vibrational energy (Hartree): 0.153797
Internal energy at 0 K (Hartree): -384.965944
Internal energy at 298.15 K (Hartree): -384.95763
Enthalpy at 298.15 K (Hartree): -384.956685
Free energy at 298.15 K (Hartree): -385.000404
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1727.798340816
Atomization energy at 298.15 K (kcal/mol): -1738.578945436
Atomization enthalpy at 298.15 K (kcal/mol): -1748.654857449
Atomization free energy at 298.15 K (kcal/mol): -1609.038497512