Molecule SMILES: Cc1cc(oc1C=O)C
Rotational constants A, B, C (GHz): 2.2291, 1.47225, 0.8965
Dipole moment mu (Debye): 4.56
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1276.2384
Zero-point vibrational energy (Hartree): 0.134467
Internal energy at 0 K (Hartree): -421.887563
Internal energy at 298.15 K (Hartree): -421.878545
Enthalpy at 298.15 K (Hartree): -421.877601
Free energy at 298.15 K (Hartree): -421.921676
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1775.1081268531
Atomization energy at 298.15 K (kcal/mol): -1784.5590399021
Atomization enthalpy at 298.15 K (kcal/mol): -1794.0419559101
Atomization free energy at 298.15 K (kcal/mol): -1660.3743812931