Molecule SMILES: CCC1CC2(CC2O)C1
Rotational constants A, B, C (GHz): 2.94092, 1.00074, 0.87183
Dipole moment mu (Debye): 1.1972
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1457.0447
Zero-point vibrational energy (Hartree): 0.204581
Internal energy at 0 K (Hartree): -388.266018
Internal energy at 298.15 K (Hartree): -388.256222
Enthalpy at 298.15 K (Hartree): -388.255277
Free energy at 298.15 K (Hartree): -388.301237
Heat capacity at 298.15 K (cal/mol K): 37.233
Atomization energy at 0 K (kcal/mol): -2148.240038469
Atomization energy at 298.15 K (kcal/mol): -2162.5346934891
Atomization enthalpy at 298.15 K (kcal/mol): -2175.574958018
Atomization free energy at 298.15 K (kcal/mol): -1994.3434562191