Molecule SMILES: CCC1(CC1CO)OC
Rotational constants A, B, C (GHz): 2.34543, 1.00555, 0.85376
Dipole moment mu (Debye): 1.1062
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1492.5751
Zero-point vibrational energy (Hartree): 0.20316
Internal energy at 0 K (Hartree): -425.399372
Internal energy at 298.15 K (Hartree): -425.388451
Enthalpy at 298.15 K (Hartree): -425.387507
Free energy at 298.15 K (Hartree): -425.435474
Heat capacity at 298.15 K (cal/mol K): 39.574
Atomization energy at 0 K (kcal/mol): -2095.2450208921
Atomization energy at 298.15 K (kcal/mol): -2108.8331007781
Atomization enthalpy at 298.15 K (kcal/mol): -2121.8739928161
Atomization free energy at 298.15 K (kcal/mol): -1941.6465054171