Molecule SMILES: CC1=CCC2(C)OCC12
Rotational constants A, B, C (GHz): 2.74439, 1.47016, 1.21184
Dipole moment mu (Debye): 1.7167
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1139.0413
Zero-point vibrational energy (Hartree): 0.18241
Internal energy at 0 K (Hartree): -387.102002
Internal energy at 298.15 K (Hartree): -387.093356
Enthalpy at 298.15 K (Hartree): -387.092412
Free energy at 298.15 K (Hartree): -387.134856
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -2045.6611422391
Atomization energy at 298.15 K (kcal/mol): -2058.9003271211
Atomization enthalpy at 298.15 K (kcal/mol): -2070.755227149
Atomization free energy at 298.15 K (kcal/mol): -1903.6514629761