Molecule SMILES: CC1CC2(CCC2O)O1
Rotational constants A, B, C (GHz): 2.79788, 1.34184, 1.09006
Dipole moment mu (Debye): 1.3947
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1199.3456
Zero-point vibrational energy (Hartree): 0.181611
Internal energy at 0 K (Hartree): -424.207642
Internal energy at 298.15 K (Hartree): -424.198558
Enthalpy at 298.15 K (Hartree): -424.197614
Free energy at 298.15 K (Hartree): -424.241531
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -1975.2753402361
Atomization energy at 298.15 K (kcal/mol): -1988.2390486671
Atomization enthalpy at 298.15 K (kcal/mol): -2000.093948695
Atomization free energy at 298.15 K (kcal/mol): -1833.6591091161