Molecule SMILES: CCC1C(C)CC1OC
Rotational constants A, B, C (GHz): 1.9015, 1.34059, 0.87733
Dipole moment mu (Debye): 1.1477
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1458.7924
Zero-point vibrational energy (Hartree): 0.227629
Internal energy at 0 K (Hartree): -389.480772
Internal energy at 298.15 K (Hartree): -389.470099
Enthalpy at 298.15 K (Hartree): -389.469155
Free energy at 298.15 K (Hartree): -389.516348
Heat capacity at 298.15 K (cal/mol K): 39.492
Atomization energy at 0 K (kcal/mol): -2282.6574863411
Atomization energy at 298.15 K (kcal/mol): -2298.1789214561
Atomization enthalpy at 298.15 K (kcal/mol): -2312.405805504
Atomization free energy at 298.15 K (kcal/mol): -2115.6139630321