Molecule SMILES: C1CC2(C1)CC=CC2
Rotational constants A, B, C (GHz): 4.35345, 1.61411, 1.49503
Dipole moment mu (Debye): 0.1074
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 938.9698
Zero-point vibrational energy (Hartree): 0.178985
Internal energy at 0 K (Hartree): -311.872566
Internal energy at 298.15 K (Hartree): -311.865395
Enthalpy at 298.15 K (Hartree): -311.864451
Free energy at 298.15 K (Hartree): -311.903926
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1942.211891026
Atomization energy at 298.15 K (kcal/mol): -1955.488098939
Atomization enthalpy at 298.15 K (kcal/mol): -1966.750630471
Atomization free energy at 298.15 K (kcal/mol): -1808.6478553941