Molecule SMILES: CCC1CC2OC2CO1
Rotational constants A, B, C (GHz): 3.61984, 1.12201, 0.94455
Dipole moment mu (Debye): 2.3097
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1301.9728
Zero-point vibrational energy (Hartree): 0.183183
Internal energy at 0 K (Hartree): -424.220343
Internal energy at 298.15 K (Hartree): -424.211799
Enthalpy at 298.15 K (Hartree): -424.210855
Free energy at 298.15 K (Hartree): -424.253607
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1983.2453320451
Atomization energy at 298.15 K (kcal/mol): -1996.5478953361
Atomization enthalpy at 298.15 K (kcal/mol): -2008.402795364
Atomization free energy at 298.15 K (kcal/mol): -1841.2369078