Molecule SMILES: CCC1(CCC1)CC
Rotational constants A, B, C (GHz): 2.36551, 1.76018, 1.28592
Dipole moment mu (Debye): 0.0576
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3534
Electronic spatial extent r2 (Bohr^2): 1116.8132
Zero-point vibrational energy (Hartree): 0.223152
Internal energy at 0 K (Hartree): -314.272267
Internal energy at 298.15 K (Hartree): -314.262819
Enthalpy at 298.15 K (Hartree): -314.261874
Free energy at 298.15 K (Hartree): -314.305956
Heat capacity at 298.15 K (cal/mol K): 35.96
Atomization energy at 0 K (kcal/mol): -2192.342626007
Atomization energy at 298.15 K (kcal/mol): -2207.744206903
Atomization enthalpy at 298.15 K (kcal/mol): -2221.378094946
Atomization free energy at 298.15 K (kcal/mol): -2033.498135292