Molecule SMILES: CC1C=CCCC1(C)C
Rotational constants A, B, C (GHz): 2.01166, 1.65531, 1.24928
Dipole moment mu (Debye): 0.1181
Isotropic polarizability alpha (Bohr^3): 93.33
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1193.4838
Zero-point vibrational energy (Hartree): 0.229655
Internal energy at 0 K (Hartree): -352.385249
Internal energy at 298.15 K (Hartree): -352.375767
Enthalpy at 298.15 K (Hartree): -352.374823
Free energy at 298.15 K (Hartree): -352.41831
Heat capacity at 298.15 K (cal/mol K): 38.496
Atomization energy at 0 K (kcal/mol): -2359.391796897
Atomization energy at 298.15 K (kcal/mol): -2375.6612227401
Atomization enthalpy at 298.15 K (kcal/mol): -2389.888106788
Atomization free energy at 298.15 K (kcal/mol): -2191.0261121251