Molecule SMILES: CC1OC2(CCC2)C1O
Rotational constants A, B, C (GHz): 2.92156, 1.29397, 1.1254
Dipole moment mu (Debye): 0.5066
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1191.8469
Zero-point vibrational energy (Hartree): 0.181563
Internal energy at 0 K (Hartree): -424.205074
Internal energy at 298.15 K (Hartree): -424.195935
Enthalpy at 298.15 K (Hartree): -424.194991
Free energy at 298.15 K (Hartree): -424.239202
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -1973.6638971241
Atomization energy at 298.15 K (kcal/mol): -1986.5930925601
Atomization enthalpy at 298.15 K (kcal/mol): -1998.447992588
Atomization free energy at 298.15 K (kcal/mol): -1832.1976406551