Molecule SMILES: CCC1(C)C(C)C1OC
Rotational constants A, B, C (GHz): 1.91754, 1.26555, 1.06632
Dipole moment mu (Debye): 1.0475
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1378.5351
Zero-point vibrational energy (Hartree): 0.225987
Internal energy at 0 K (Hartree): -389.477173
Internal energy at 298.15 K (Hartree): -389.465743
Enthalpy at 298.15 K (Hartree): -389.464799
Free energy at 298.15 K (Hartree): -389.513412
Heat capacity at 298.15 K (cal/mol K): 41.565
Atomization energy at 0 K (kcal/mol): -2280.3990814501
Atomization energy at 298.15 K (kcal/mol): -2295.4454922521
Atomization enthalpy at 298.15 K (kcal/mol): -2309.6723763
Atomization free energy at 298.15 K (kcal/mol): -2113.7715966081