Molecule SMILES: CC1(C)C2CCC=CC12
Rotational constants A, B, C (GHz): 2.94031, 1.28603, 1.18491
Dipole moment mu (Debye): 0.2399
Isotropic polarizability alpha (Bohr^3): 91.67
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1205.0861
Zero-point vibrational energy (Hartree): 0.206984
Internal energy at 0 K (Hartree): -351.167343
Internal energy at 298.15 K (Hartree): -351.158466
Enthalpy at 298.15 K (Hartree): -351.157522
Free energy at 298.15 K (Hartree): -351.200199
Heat capacity at 298.15 K (cal/mol K): 35.465
Atomization energy at 0 K (kcal/mol): -2222.9964406571
Atomization energy at 298.15 K (kcal/mol): -2237.8684039571
Atomization enthalpy at 298.15 K (kcal/mol): -2250.909295995
Atomization free energy at 298.15 K (kcal/mol): -2067.8730783121