Molecule SMILES: Cc1c(occc1=O)C
Rotational constants A, B, C (GHz): 2.30452, 1.81406, 1.02802
Dipole moment mu (Debye): 3.9845
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1126.6588
Zero-point vibrational energy (Hartree): 0.13548
Internal energy at 0 K (Hartree): -421.889935
Internal energy at 298.15 K (Hartree): -421.881203
Enthalpy at 298.15 K (Hartree): -421.880258
Free energy at 298.15 K (Hartree): -421.924023
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -1776.5965782011
Atomization energy at 298.15 K (kcal/mol): -1786.2269588241
Atomization enthalpy at 298.15 K (kcal/mol): -1795.7092473231
Atomization free energy at 298.15 K (kcal/mol): -1661.847144916