Molecule SMILES: CCC1=CC(C)OC1=O
Rotational constants A, B, C (GHz): 3.10674, 1.17703, 0.93222
Dipole moment mu (Debye): 4.3654
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1309.9136
Zero-point vibrational energy (Hartree): 0.15888
Internal energy at 0 K (Hartree): -423.09514
Internal energy at 298.15 K (Hartree): -423.08612
Enthalpy at 298.15 K (Hartree): -423.085175
Free energy at 298.15 K (Hartree): -423.129162
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1905.0219426321
Atomization energy at 298.15 K (kcal/mol): -1916.2487061511
Atomization enthalpy at 298.15 K (kcal/mol): -1926.91698666
Atomization free energy at 298.15 K (kcal/mol): -1776.8601319811