Molecule SMILES: CCC1CC=CC1C
Rotational constants A, B, C (GHz): 3.13569, 1.58996, 1.17853
Dipole moment mu (Debye): 0.1428
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1108.894
Zero-point vibrational energy (Hartree): 0.200959
Internal energy at 0 K (Hartree): -313.091496
Internal energy at 298.15 K (Hartree): -313.082848
Enthalpy at 298.15 K (Hartree): -313.081904
Free energy at 298.15 K (Hartree): -313.124406
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -2079.249816482
Atomization energy at 298.15 K (kcal/mol): -2093.3762990901
Atomization enthalpy at 298.15 K (kcal/mol): -2105.824822632
Atomization free energy at 298.15 K (kcal/mol): -1933.2874580281