Molecule SMILES: CCC1(CC)CC1OC
Rotational constants A, B, C (GHz): 2.23702, 1.1352, 0.91752
Dipole moment mu (Debye): 1.0542
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1453.4573
Zero-point vibrational energy (Hartree): 0.226632
Internal energy at 0 K (Hartree): -389.474718
Internal energy at 298.15 K (Hartree): -389.463629
Enthalpy at 298.15 K (Hartree): -389.462685
Free energy at 298.15 K (Hartree): -389.510652
Heat capacity at 298.15 K (cal/mol K): 40.797
Atomization energy at 0 K (kcal/mol): -2278.8585468551
Atomization energy at 298.15 K (kcal/mol): -2294.1189382261
Atomization enthalpy at 298.15 K (kcal/mol): -2308.345822274
Atomization free energy at 298.15 K (kcal/mol): -2112.0396717681