Molecule SMILES: CC1C(O)CC=CC1O
Rotational constants A, B, C (GHz): 2.11718, 1.70539, 1.31447
Dipole moment mu (Debye): 3.164
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1089.082
Zero-point vibrational energy (Hartree): 0.183354
Internal energy at 0 K (Hartree): -424.242898
Internal energy at 298.15 K (Hartree): -424.233976
Enthalpy at 298.15 K (Hartree): -424.233032
Free energy at 298.15 K (Hartree): -424.275736
Heat capacity at 298.15 K (cal/mol K): 35.236
Atomization energy at 0 K (kcal/mol): -1997.3987975401
Atomization energy at 298.15 K (kcal/mol): -2010.464162429
Atomization enthalpy at 298.15 K (kcal/mol): -2022.319062457
Atomization free energy at 298.15 K (kcal/mol): -1855.123054461