Molecule SMILES: CC1OC2C1CCC2O
Rotational constants A, B, C (GHz): 3.14257, 1.34607, 1.18163
Dipole moment mu (Debye): 1.8904
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1132.4761
Zero-point vibrational energy (Hartree): 0.183566
Internal energy at 0 K (Hartree): -424.227549
Internal energy at 298.15 K (Hartree): -424.219092
Enthalpy at 298.15 K (Hartree): -424.218148
Free energy at 298.15 K (Hartree): -424.260265
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -1987.7671618991
Atomization energy at 298.15 K (kcal/mol): -2001.1243184731
Atomization enthalpy at 298.15 K (kcal/mol): -2012.979218501
Atomization free energy at 298.15 K (kcal/mol): -1845.4148627221