Molecule SMILES: CC1C2C3CC3(C)C12C
Rotational constants A, B, C (GHz): 2.04038, 1.64098, 1.4649
Dipole moment mu (Debye): 0.2464
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 1119.2063
Zero-point vibrational energy (Hartree): 0.205019
Internal energy at 0 K (Hartree): -351.125937
Internal energy at 298.15 K (Hartree): -351.116616
Enthalpy at 298.15 K (Hartree): -351.115672
Free energy at 298.15 K (Hartree): -351.159029
Heat capacity at 298.15 K (cal/mol K): 36.735
Atomization energy at 0 K (kcal/mol): -2197.0138030031
Atomization energy at 298.15 K (kcal/mol): -2211.6071523071
Atomization enthalpy at 298.15 K (kcal/mol): -2224.648044345
Atomization free energy at 298.15 K (kcal/mol): -2042.038532782