Molecule SMILES: C1COCC1=O
Rotational constants A, B, C (GHz): 7.15925, 3.46557, 2.4869
Dipole moment mu (Debye): 1.8765
Isotropic polarizability alpha (Bohr^3): 46.04
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 504.709
Zero-point vibrational energy (Hartree): 0.096958
Internal energy at 0 K (Hartree): -306.386594
Internal energy at 298.15 K (Hartree): -306.381259
Enthalpy at 298.15 K (Hartree): -306.380315
Free energy at 298.15 K (Hartree): -306.415468
Heat capacity at 298.15 K (cal/mol K): 19.062
Atomization energy at 0 K (kcal/mol): -1172.63234339
Atomization energy at 298.15 K (kcal/mol): -1179.949725839
Atomization enthalpy at 298.15 K (kcal/mol): -1186.469544349
Atomization free energy at 298.15 K (kcal/mol): -1095.363395166