Molecule SMILES: CCC1OC2CC12CC
Rotational constants A, B, C (GHz): 2.31801, 1.24198, 0.94572
Dipole moment mu (Debye): 1.7197
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1376.2957
Zero-point vibrational energy (Hartree): 0.204378
Internal energy at 0 K (Hartree): -388.260988
Internal energy at 298.15 K (Hartree): -388.25116
Enthalpy at 298.15 K (Hartree): -388.250216
Free energy at 298.15 K (Hartree): -388.295876
Heat capacity at 298.15 K (cal/mol K): 36.848
Atomization energy at 0 K (kcal/mol): -2145.083668199
Atomization energy at 298.15 K (kcal/mol): -2159.3582429311
Atomization enthalpy at 298.15 K (kcal/mol): -2172.399134969
Atomization free energy at 298.15 K (kcal/mol): -1990.97938047