Molecule SMILES: CC1=CCC(O)CC1O
Rotational constants A, B, C (GHz): 2.7513, 1.21836, 0.89299
Dipole moment mu (Debye): 2.6047
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1324.5062
Zero-point vibrational energy (Hartree): 0.182228
Internal energy at 0 K (Hartree): -424.242837
Internal energy at 298.15 K (Hartree): -424.233421
Enthalpy at 298.15 K (Hartree): -424.232477
Free energy at 298.15 K (Hartree): -424.276557
Heat capacity at 298.15 K (cal/mol K): 36.218
Atomization energy at 0 K (kcal/mol): -1997.3605194911
Atomization energy at 298.15 K (kcal/mol): -2010.1158949341
Atomization enthalpy at 298.15 K (kcal/mol): -2021.9707949621
Atomization free energy at 298.15 K (kcal/mol): -1855.6382393501