Molecule SMILES: CCC1=CC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.58404, 1.42714, 1.15648
Dipole moment mu (Debye): 0.3273
Isotropic polarizability alpha (Bohr^3): 91.29
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1204.7307
Zero-point vibrational energy (Hartree): 0.206192
Internal energy at 0 K (Hartree): -351.138047
Internal energy at 298.15 K (Hartree): -351.129121
Enthalpy at 298.15 K (Hartree): -351.128177
Free energy at 298.15 K (Hartree): -351.171335
Heat capacity at 298.15 K (cal/mol K): 35.428
Atomization energy at 0 K (kcal/mol): -2204.612936993
Atomization energy at 298.15 K (kcal/mol): -2219.4541523521
Atomization enthalpy at 298.15 K (kcal/mol): -2232.49504439
Atomization free energy at 298.15 K (kcal/mol): -2049.7606585361