Molecule SMILES: CCC1(C)CC2C(O)C12
Rotational constants A, B, C (GHz): 2.42932, 1.38542, 1.10398
Dipole moment mu (Debye): 1.4696
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1231.0682
Zero-point vibrational energy (Hartree): 0.204869
Internal energy at 0 K (Hartree): -388.262878
Internal energy at 298.15 K (Hartree): -388.253293
Enthalpy at 298.15 K (Hartree): -388.252349
Free energy at 298.15 K (Hartree): -388.296575
Heat capacity at 298.15 K (cal/mol K): 37.551
Atomization energy at 0 K (kcal/mol): -2146.2696602091
Atomization energy at 298.15 K (kcal/mol): -2160.6967196281
Atomization enthalpy at 298.15 K (kcal/mol): -2173.737611666
Atomization free energy at 298.15 K (kcal/mol): -1991.4180092611