Molecule SMILES: CCC1C2C3C1CC23O
Rotational constants A, B, C (GHz): 4.45101, 1.03555, 0.95478
Dipole moment mu (Debye): 1.1675
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1309.7518
Zero-point vibrational energy (Hartree): 0.182356
Internal energy at 0 K (Hartree): -387.039013
Internal energy at 298.15 K (Hartree): -387.030506
Enthalpy at 298.15 K (Hartree): -387.029561
Free energy at 298.15 K (Hartree): -387.071821
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -2006.1349778381
Atomization energy at 298.15 K (kcal/mol): -2019.4613864711
Atomization enthalpy at 298.15 K (kcal/mol): -2031.31565899
Atomization free energy at 298.15 K (kcal/mol): -1864.0964331611