Molecule SMILES: CCC1CC2OC2(C)C1
Rotational constants A, B, C (GHz): 3.54755, 1.05826, 0.99376
Dipole moment mu (Debye): 1.7708
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1348.6332
Zero-point vibrational energy (Hartree): 0.205678
Internal energy at 0 K (Hartree): -388.305078
Internal energy at 298.15 K (Hartree): -388.295782
Enthalpy at 298.15 K (Hartree): -388.294837
Free energy at 298.15 K (Hartree): -388.338803
Heat capacity at 298.15 K (cal/mol K): 35.943
Atomization energy at 0 K (kcal/mol): -2172.750540009
Atomization energy at 298.15 K (kcal/mol): -2187.358949529
Atomization enthalpy at 298.15 K (kcal/mol): -2200.399214058
Atomization free energy at 298.15 K (kcal/mol): -2017.916459313