Molecule SMILES: Cc1c(c(oc1C)C)C
Rotational constants A, B, C (GHz): 2.14896, 1.58421, 0.93302
Dipole moment mu (Debye): 0.5657
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1312.7512
Zero-point vibrational energy (Hartree): 0.180082
Internal energy at 0 K (Hartree): -387.153047
Internal energy at 298.15 K (Hartree): -387.142518
Enthalpy at 298.15 K (Hartree): -387.141574
Free energy at 298.15 K (Hartree): -387.188442
Heat capacity at 298.15 K (cal/mol K): 37.377
Atomization energy at 0 K (kcal/mol): -2077.6923391441
Atomization energy at 298.15 K (kcal/mol): -2089.7499245791
Atomization enthalpy at 298.15 K (kcal/mol): -2101.604824607
Atomization free energy at 298.15 K (kcal/mol): -1937.2771602501