Molecule SMILES: CCC1OC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.57618, 1.42561, 1.11863
Dipole moment mu (Debye): 1.5989
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1217.0832
Zero-point vibrational energy (Hartree): 0.206264
Internal energy at 0 K (Hartree): -388.284578
Internal energy at 298.15 K (Hartree): -388.27573
Enthalpy at 298.15 K (Hartree): -388.274786
Free energy at 298.15 K (Hartree): -388.317706
Heat capacity at 298.15 K (cal/mol K): 35.144
Atomization energy at 0 K (kcal/mol): -2159.8866055091
Atomization energy at 298.15 K (kcal/mol): -2174.776139061
Atomization enthalpy at 298.15 K (kcal/mol): -2187.817031099
Atomization free energy at 298.15 K (kcal/mol): -2004.67790194