Molecule SMILES: CC12CC3=CCC1C23C
Rotational constants A, B, C (GHz): 2.35603, 1.71072, 1.53262
Dipole moment mu (Debye): 1.0114
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1037.7257
Zero-point vibrational energy (Hartree): 0.181877
Internal energy at 0 K (Hartree): -349.867072
Internal energy at 298.15 K (Hartree): -349.858624
Enthalpy at 298.15 K (Hartree): -349.857679
Free energy at 298.15 K (Hartree): -349.89933
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -2034.9163056321
Atomization energy at 298.15 K (kcal/mol): -2048.2803648051
Atomization enthalpy at 298.15 K (kcal/mol): -2060.134637324
Atomization free energy at 298.15 K (kcal/mol): -1892.7886546771