Molecule SMILES: CCC1(C)CC2(O)CC12
Rotational constants A, B, C (GHz): 3.06579, 1.10591, 1.02712
Dipole moment mu (Debye): 1.1401
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1311.4008
Zero-point vibrational energy (Hartree): 0.204014
Internal energy at 0 K (Hartree): -388.26665
Internal energy at 298.15 K (Hartree): -388.256875
Enthalpy at 298.15 K (Hartree): -388.255931
Free energy at 298.15 K (Hartree): -388.300522
Heat capacity at 298.15 K (cal/mol K): 38.273
Atomization energy at 0 K (kcal/mol): -2148.6366241571
Atomization energy at 298.15 K (kcal/mol): -2162.9444568661
Atomization enthalpy at 298.15 K (kcal/mol): -2175.985348904
Atomization free energy at 298.15 K (kcal/mol): -1993.8947872841