Molecule SMILES: CCOC1C2CC2C1C
Rotational constants A, B, C (GHz): 2.90766, 1.08137, 0.9395
Dipole moment mu (Debye): 0.9882
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1391.9015
Zero-point vibrational energy (Hartree): 0.204799
Internal energy at 0 K (Hartree): -388.260311
Internal energy at 298.15 K (Hartree): -388.250538
Enthalpy at 298.15 K (Hartree): -388.249594
Free energy at 298.15 K (Hartree): -388.295394
Heat capacity at 298.15 K (cal/mol K): 36.356
Atomization energy at 0 K (kcal/mol): -2144.6588446061
Atomization energy at 298.15 K (kcal/mol): -2158.967932333
Atomization enthalpy at 298.15 K (kcal/mol): -2172.008824371
Atomization free energy at 298.15 K (kcal/mol): -1990.676921132