Molecule SMILES: CC1(CC=CCOC1)C
Rotational constants A, B, C (GHz): 2.4699, 1.43242, 1.16149
Dipole moment mu (Debye): 1.2085
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1195.7135
Zero-point vibrational energy (Hartree): 0.205912
Internal energy at 0 K (Hartree): -388.29741
Internal energy at 298.15 K (Hartree): -388.288092
Enthalpy at 298.15 K (Hartree): -388.287148
Free energy at 298.15 K (Hartree): -388.331166
Heat capacity at 298.15 K (cal/mol K): 36.361
Atomization energy at 0 K (kcal/mol): -2167.9388009971
Atomization energy at 298.15 K (kcal/mol): -2182.5334053191
Atomization enthalpy at 298.15 K (kcal/mol): -2195.574297357
Atomization free energy at 298.15 K (kcal/mol): -2013.12417308