Molecule SMILES: CC1C2C3CC1C23C
Rotational constants A, B, C (GHz): 3.8862, 1.795, 1.61697
Dipole moment mu (Debye): 0.462
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0992
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 914.8539
Zero-point vibrational energy (Hartree): 0.177797
Internal energy at 0 K (Hartree): -311.829314
Internal energy at 298.15 K (Hartree): -311.821772
Enthalpy at 298.15 K (Hartree): -311.820828
Free energy at 298.15 K (Hartree): -311.860556
Heat capacity at 298.15 K (cal/mol K): 29.968
Atomization energy at 0 K (kcal/mol): -1915.070871758
Atomization energy at 298.15 K (kcal/mol): -1928.1142738321
Atomization enthalpy at 298.15 K (kcal/mol): -1939.376805364
Atomization free energy at 298.15 K (kcal/mol): -1781.432790064