Molecule SMILES: CC1=CC23CC2(CC3)C1
Rotational constants A, B, C (GHz): 3.54365, 1.32089, 1.2453
Dipole moment mu (Debye): 0.5648
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1130.3013
Zero-point vibrational energy (Hartree): 0.183932
Internal energy at 0 K (Hartree): -349.934291
Internal energy at 298.15 K (Hartree): -349.926428
Enthalpy at 298.15 K (Hartree): -349.925484
Free energy at 298.15 K (Hartree): -349.966111
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -2077.096833103
Atomization energy at 298.15 K (kcal/mol): -2090.8279850411
Atomization enthalpy at 298.15 K (kcal/mol): -2102.682885069
Atomization free energy at 298.15 K (kcal/mol): -1934.6943332061