Molecule SMILES: COC1(CCCO1)C=O
Rotational constants A, B, C (GHz): 2.11167, 1.59707, 1.17211
Dipole moment mu (Debye): 2.3283
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1135.1305
Zero-point vibrational energy (Hartree): 0.157733
Internal energy at 0 K (Hartree): -460.170564
Internal energy at 298.15 K (Hartree): -460.161308
Enthalpy at 298.15 K (Hartree): -460.160364
Free energy at 298.15 K (Hartree): -460.205436
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1815.6753286851
Atomization energy at 298.15 K (kcal/mol): -1826.753372571
Atomization enthalpy at 298.15 K (kcal/mol): -1837.422280589
Atomization free energy at 298.15 K (kcal/mol): -1687.7908770121