Molecule SMILES: CC1=CCC(=O)C1O
Rotational constants A, B, C (GHz): 3.18414, 2.02553, 1.30167
Dipole moment mu (Debye): 2.3876
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 919.9637
Zero-point vibrational energy (Hartree): 0.129337
Internal energy at 0 K (Hartree): -383.773207
Internal energy at 298.15 K (Hartree): -383.765335
Enthalpy at 298.15 K (Hartree): -383.764391
Free energy at 298.15 K (Hartree): -383.805375
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1607.1967585971
Atomization energy at 298.15 K (kcal/mol): -1616.4776167071
Atomization enthalpy at 298.15 K (kcal/mol): -1625.368164219
Atomization free energy at 298.15 K (kcal/mol): -1500.3696264371