Molecule SMILES: CC1=CCC(O)C1CO
Rotational constants A, B, C (GHz): 2.18187, 1.47244, 1.00155
Dipole moment mu (Debye): 0.9406
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1240.1906
Zero-point vibrational energy (Hartree): 0.18187
Internal energy at 0 K (Hartree): -424.235913
Internal energy at 298.15 K (Hartree): -424.226304
Enthalpy at 298.15 K (Hartree): -424.225359
Free energy at 298.15 K (Hartree): -424.270039
Heat capacity at 298.15 K (cal/mol K): 36.271
Atomization energy at 0 K (kcal/mol): -1993.0156471751
Atomization energy at 298.15 K (kcal/mol): -2005.6499133811
Atomization enthalpy at 298.15 K (kcal/mol): -2017.5041859001
Atomization free energy at 298.15 K (kcal/mol): -1851.5481356881