Molecule SMILES: CCC1=CC(C)C2CC12
Rotational constants A, B, C (GHz): 3.16956, 1.10314, 0.93229
Dipole moment mu (Debye): 0.2652
Isotropic polarizability alpha (Bohr^3): 92.28
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1389.5188
Zero-point vibrational energy (Hartree): 0.206359
Internal energy at 0 K (Hartree): -351.166474
Internal energy at 298.15 K (Hartree): -351.157259
Enthalpy at 298.15 K (Hartree): -351.156315
Free energy at 298.15 K (Hartree): -351.200398
Heat capacity at 298.15 K (cal/mol K): 35.699
Atomization energy at 0 K (kcal/mol): -2222.451135336
Atomization energy at 298.15 K (kcal/mol): -2237.1110005941
Atomization enthalpy at 298.15 K (kcal/mol): -2250.151892632
Atomization free energy at 298.15 K (kcal/mol): -2067.9979526031