Molecule SMILES: C1CC1(CCC=O)O
Rotational constants A, B, C (GHz): 4.93033, 0.93321, 0.87842
Dipole moment mu (Debye): 1.8995
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1316.1506
Zero-point vibrational energy (Hartree): 0.15117
Internal energy at 0 K (Hartree): -384.932924
Internal energy at 298.15 K (Hartree): -384.924007
Enthalpy at 298.15 K (Hartree): -384.923062
Free energy at 298.15 K (Hartree): -384.967263
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1707.0779936361
Atomization energy at 298.15 K (kcal/mol): -1717.4802103291
Atomization enthalpy at 298.15 K (kcal/mol): -1727.556122342
Atomization free energy at 298.15 K (kcal/mol): -1588.2422217431