Molecule SMILES: CC1=CCCOC1(C)C
Rotational constants A, B, C (GHz): 2.09514, 1.67343, 1.20409
Dipole moment mu (Debye): 1.0616
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1177.4182
Zero-point vibrational energy (Hartree): 0.204957
Internal energy at 0 K (Hartree): -388.314224
Internal energy at 298.15 K (Hartree): -388.304588
Enthalpy at 298.15 K (Hartree): -388.303644
Free energy at 298.15 K (Hartree): -388.347932
Heat capacity at 298.15 K (cal/mol K): 37.556
Atomization energy at 0 K (kcal/mol): -2178.4897373231
Atomization energy at 298.15 K (kcal/mol): -2192.8847937831
Atomization enthalpy at 298.15 K (kcal/mol): -2205.925685821
Atomization free energy at 298.15 K (kcal/mol): -2023.6449889741