Molecule SMILES: C1C2C3CC1OCCC23
Rotational constants A, B, C (GHz): 2.37457, 2.05535, 1.60992
Dipole moment mu (Debye): 1.326
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 949.1377
Zero-point vibrational energy (Hartree): 0.187392
Internal energy at 0 K (Hartree): -387.09774
Internal energy at 298.15 K (Hartree): -387.090958
Enthalpy at 298.15 K (Hartree): -387.090013
Free energy at 298.15 K (Hartree): -387.128441
Heat capacity at 298.15 K (cal/mol K): 29.163
Atomization energy at 0 K (kcal/mol): -2042.986698881
Atomization energy at 298.15 K (kcal/mol): -2057.3955605391
Atomization enthalpy at 298.15 K (kcal/mol): -2069.249833058
Atomization free energy at 298.15 K (kcal/mol): -1899.6259927411