Molecule SMILES: CC1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 4.05043, 2.32086, 1.99979
Dipole moment mu (Debye): 0.0377
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 755.3308
Zero-point vibrational energy (Hartree): 0.156021
Internal energy at 0 K (Hartree): -310.627515
Internal energy at 298.15 K (Hartree): -310.621442
Enthalpy at 298.15 K (Hartree): -310.620497
Free energy at 298.15 K (Hartree): -310.657237
Heat capacity at 298.15 K (cal/mol K): 25.774
Atomization energy at 0 K (kcal/mol): -1788.782802981
Atomization energy at 298.15 K (kcal/mol): -1800.9709102881
Atomization enthalpy at 298.15 K (kcal/mol): -1811.046822301
Atomization free energy at 298.15 K (kcal/mol): -1667.5618693791