Molecule SMILES: CC1(CCO)CC=CC1
Rotational constants A, B, C (GHz): 3.29251, 0.89866, 0.87779
Dipole moment mu (Debye): 1.2962
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1459.6237
Zero-point vibrational energy (Hartree): 0.205505
Internal energy at 0 K (Hartree): -388.300735
Internal energy at 298.15 K (Hartree): -388.291033
Enthalpy at 298.15 K (Hartree): -388.290089
Free energy at 298.15 K (Hartree): -388.335257
Heat capacity at 298.15 K (cal/mol K): 37.018
Atomization energy at 0 K (kcal/mol): -2170.025268422
Atomization energy at 298.15 K (kcal/mol): -2184.3789092881
Atomization enthalpy at 298.15 K (kcal/mol): -2197.419801326
Atomization free energy at 298.15 K (kcal/mol): -2015.6913123991