Molecule SMILES: CCC1=CC(C)C2OC12
Rotational constants A, B, C (GHz): 3.34846, 1.11022, 0.94633
Dipole moment mu (Debye): 1.7714
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1342.8916
Zero-point vibrational energy (Hartree): 0.182184
Internal energy at 0 K (Hartree): -387.089492
Internal energy at 298.15 K (Hartree): -387.080483
Enthalpy at 298.15 K (Hartree): -387.079539
Free energy at 298.15 K (Hartree): -387.123373
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -2037.8110046491
Atomization energy at 298.15 K (kcal/mol): -2050.8224037641
Atomization enthalpy at 298.15 K (kcal/mol): -2062.677303792
Atomization free energy at 298.15 K (kcal/mol): -1896.4457771291