Molecule SMILES: CCC1C2CC2C1CO
Rotational constants A, B, C (GHz): 1.86646, 1.49041, 0.96033
Dipole moment mu (Debye): 1.1776
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1328.7927
Zero-point vibrational energy (Hartree): 0.205653
Internal energy at 0 K (Hartree): -388.257621
Internal energy at 298.15 K (Hartree): -388.247957
Enthalpy at 298.15 K (Hartree): -388.247013
Free energy at 298.15 K (Hartree): -388.292181
Heat capacity at 298.15 K (cal/mol K): 36.58
Atomization energy at 0 K (kcal/mol): -2142.970845396
Atomization energy at 298.15 K (kcal/mol): -2157.3483316041
Atomization enthalpy at 298.15 K (kcal/mol): -2170.389223642
Atomization free energy at 298.15 K (kcal/mol): -1988.6607347151