Molecule SMILES: CC12C3CC(C13)C21CC1
Rotational constants A, B, C (GHz): 2.43773, 1.90231, 1.37573
Dipole moment mu (Debye): 0.3818
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1032.8128
Zero-point vibrational energy (Hartree): 0.183027
Internal energy at 0 K (Hartree): -349.892734
Internal energy at 298.15 K (Hartree): -349.884885
Enthalpy at 298.15 K (Hartree): -349.883941
Free energy at 298.15 K (Hartree): -349.924456
Heat capacity at 298.15 K (cal/mol K): 32.353
Atomization energy at 0 K (kcal/mol): -2051.0194415901
Atomization energy at 298.15 K (kcal/mol): -2064.7593786541
Atomization enthalpy at 298.15 K (kcal/mol): -2076.614278682
Atomization free energy at 298.15 K (kcal/mol): -1908.5554458111