Molecule SMILES: CCC1(C)OC2CC1C2
Rotational constants A, B, C (GHz): 2.90905, 1.39795, 1.25212
Dipole moment mu (Debye): 1.4327
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1151.0881
Zero-point vibrational energy (Hartree): 0.20639
Internal energy at 0 K (Hartree): -388.278669
Internal energy at 298.15 K (Hartree): -388.269915
Enthalpy at 298.15 K (Hartree): -388.268971
Free energy at 298.15 K (Hartree): -388.311846
Heat capacity at 298.15 K (cal/mol K): 35.061
Atomization energy at 0 K (kcal/mol): -2156.178654828
Atomization energy at 298.15 K (kcal/mol): -2171.1271742261
Atomization enthalpy at 298.15 K (kcal/mol): -2184.168066264
Atomization free energy at 298.15 K (kcal/mol): -2001.0006992