Molecule SMILES: CC1C=CC2(C)CC12
Rotational constants A, B, C (GHz): 4.03506, 1.70961, 1.42937
Dipole moment mu (Debye): 0.2222
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 963.7268
Zero-point vibrational energy (Hartree): 0.177577
Internal energy at 0 K (Hartree): -311.87637
Internal energy at 298.15 K (Hartree): -311.868542
Enthalpy at 298.15 K (Hartree): -311.867598
Free energy at 298.15 K (Hartree): -311.907822
Heat capacity at 298.15 K (cal/mol K): 31.073
Atomization energy at 0 K (kcal/mol): -1944.598935262
Atomization energy at 298.15 K (kcal/mol): -1957.4628697621
Atomization enthalpy at 298.15 K (kcal/mol): -1968.725401294
Atomization free energy at 298.15 K (kcal/mol): -1811.0926304581