Molecule SMILES: CC12CC1C1CC2(C)C1
Rotational constants A, B, C (GHz): 2.16961, 2.00404, 1.47291
Dipole moment mu (Debye): 0.2228
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1041.5329
Zero-point vibrational energy (Hartree): 0.207142
Internal energy at 0 K (Hartree): -351.129891
Internal energy at 298.15 K (Hartree): -351.121733
Enthalpy at 298.15 K (Hartree): -351.120789
Free energy at 298.15 K (Hartree): -351.161641
Heat capacity at 298.15 K (cal/mol K): 34.347
Atomization energy at 0 K (kcal/mol): -2199.494973589
Atomization energy at 298.15 K (kcal/mol): -2214.8181158601
Atomization enthalpy at 298.15 K (kcal/mol): -2227.859007898
Atomization free energy at 298.15 K (kcal/mol): -2043.67758629