Molecule SMILES: CCC1(C)C2C3OC1C23
Rotational constants A, B, C (GHz): 2.86085, 1.5421, 1.27201
Dipole moment mu (Debye): 1.6384
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1086.609
Zero-point vibrational energy (Hartree): 0.181761
Internal energy at 0 K (Hartree): -387.026005
Internal energy at 298.15 K (Hartree): -387.017557
Enthalpy at 298.15 K (Hartree): -387.016613
Free energy at 298.15 K (Hartree): -387.058896
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -1997.9723407661
Atomization energy at 298.15 K (kcal/mol): -2011.3357724301
Atomization enthalpy at 298.15 K (kcal/mol): -2023.190672458
Atomization free energy at 298.15 K (kcal/mol): -1855.9858793361