Molecule SMILES: CC12CC(O)C=C1CO2
Rotational constants A, B, C (GHz): 2.93711, 1.46887, 1.22991
Dipole moment mu (Debye): 1.5246
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1069.737
Zero-point vibrational energy (Hartree): 0.159037
Internal energy at 0 K (Hartree): -422.992568
Internal energy at 298.15 K (Hartree): -422.984276
Enthalpy at 298.15 K (Hartree): -422.983332
Free energy at 298.15 K (Hartree): -423.025008
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -1840.6570894841
Atomization energy at 298.15 K (kcal/mol): -1852.3406795551
Atomization enthalpy at 298.15 K (kcal/mol): -1863.0095875731
Atomization free energy at 298.15 K (kcal/mol): -1711.502559595