Molecule SMILES: CCC1=CC(OC1)(C)C
Rotational constants A, B, C (GHz): 3.30356, 0.95146, 0.93453
Dipole moment mu (Debye): 1.655
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1454.802
Zero-point vibrational energy (Hartree): 0.203721
Internal energy at 0 K (Hartree): -388.315023
Internal energy at 298.15 K (Hartree): -388.304743
Enthalpy at 298.15 K (Hartree): -388.303798
Free energy at 298.15 K (Hartree): -388.350457
Heat capacity at 298.15 K (cal/mol K): 38.146
Atomization energy at 0 K (kcal/mol): -2178.9911170141
Atomization energy at 298.15 K (kcal/mol): -2192.9820576781
Atomization enthalpy at 298.15 K (kcal/mol): -2206.022322207
Atomization free energy at 298.15 K (kcal/mol): -2025.2294491991