Molecule SMILES: CCc1ccoc1C=O
Rotational constants A, B, C (GHz): 2.31739, 1.3789, 0.91863
Dipole moment mu (Debye): 4.4651
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1260.9349
Zero-point vibrational energy (Hartree): 0.135738
Internal energy at 0 K (Hartree): -421.874989
Internal energy at 298.15 K (Hartree): -421.866468
Enthalpy at 298.15 K (Hartree): -421.865523
Free energy at 298.15 K (Hartree): -421.909168
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1767.2178286871
Atomization energy at 298.15 K (kcal/mol): -1776.980613709
Atomization enthalpy at 298.15 K (kcal/mol): -1786.462902208
Atomization free energy at 298.15 K (kcal/mol): -1652.5254987211