Molecule SMILES: CC1(CC2CC2O)CC1
Rotational constants A, B, C (GHz): 3.11555, 0.91134, 0.85899
Dipole moment mu (Debye): 1.3468
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1486.8808
Zero-point vibrational energy (Hartree): 0.204507
Internal energy at 0 K (Hartree): -388.261105
Internal energy at 298.15 K (Hartree): -388.251219
Enthalpy at 298.15 K (Hartree): -388.250275
Free energy at 298.15 K (Hartree): -388.2962
Heat capacity at 298.15 K (cal/mol K): 37.878
Atomization energy at 0 K (kcal/mol): -2145.1570867521
Atomization energy at 298.15 K (kcal/mol): -2159.3952659621
Atomization enthalpy at 298.15 K (kcal/mol): -2172.436158
Atomization free energy at 298.15 K (kcal/mol): -1991.1826933861