Molecule SMILES: CCOC12CCC1CC2
Rotational constants A, B, C (GHz): 3.19355, 1.06846, 0.94272
Dipole moment mu (Debye): 0.8518
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1387.3207
Zero-point vibrational energy (Hartree): 0.205219
Internal energy at 0 K (Hartree): -388.264662
Internal energy at 298.15 K (Hartree): -388.255217
Enthalpy at 298.15 K (Hartree): -388.254272
Free energy at 298.15 K (Hartree): -388.299994
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -2147.389136265
Atomization energy at 298.15 K (kcal/mol): -2161.904046944
Atomization enthalpy at 298.15 K (kcal/mol): -2174.944311473
Atomization free energy at 298.15 K (kcal/mol): -1993.563462532