Molecule SMILES: CCC1(C)CC2OCC12
Rotational constants A, B, C (GHz): 2.73576, 1.24924, 1.14104
Dipole moment mu (Debye): 1.7762
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1233.0599
Zero-point vibrational energy (Hartree): 0.205392
Internal energy at 0 K (Hartree): -388.26184
Internal energy at 298.15 K (Hartree): -388.252644
Enthalpy at 298.15 K (Hartree): -388.2517
Free energy at 298.15 K (Hartree): -388.29585
Heat capacity at 298.15 K (cal/mol K): 35.598
Atomization energy at 0 K (kcal/mol): -2145.6183058671
Atomization energy at 298.15 K (kcal/mol): -2160.2894662871
Atomization enthalpy at 298.15 K (kcal/mol): -2173.330358325
Atomization free energy at 298.15 K (kcal/mol): -1990.963065236