Molecule SMILES: CC1=CC(=O)CCOC1
Rotational constants A, B, C (GHz): 2.17081, 1.55065, 0.94541
Dipole moment mu (Debye): 3.3446
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1241.1226
Zero-point vibrational energy (Hartree): 0.159396
Internal energy at 0 K (Hartree): -423.052486
Internal energy at 298.15 K (Hartree): -423.043814
Enthalpy at 298.15 K (Hartree): -423.04287
Free energy at 298.15 K (Hartree): -423.086231
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1878.2561737461
Atomization energy at 298.15 K (kcal/mol): -1889.701310397
Atomization enthalpy at 298.15 K (kcal/mol): -1900.370218415
Atomization free energy at 298.15 K (kcal/mol): -1749.920543102