Molecule SMILES: CC1C2C=CC(CO)C12
Rotational constants A, B, C (GHz): 2.69223, 1.28006, 1.1113
Dipole moment mu (Debye): 1.4041
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1200.46
Zero-point vibrational energy (Hartree): 0.183351
Internal energy at 0 K (Hartree): -387.079615
Internal energy at 298.15 K (Hartree): -387.070857
Enthalpy at 298.15 K (Hartree): -387.069913
Free energy at 298.15 K (Hartree): -387.112741
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -2031.6130982561
Atomization energy at 298.15 K (kcal/mol): -2044.7820021301
Atomization enthalpy at 298.15 K (kcal/mol): -2056.636902158
Atomization free energy at 298.15 K (kcal/mol): -1889.7741014411