Molecule SMILES: CC(C1CC1)C1OC1C
Rotational constants A, B, C (GHz): 2.36505, 1.165, 0.88563
Dipole moment mu (Debye): 1.7834
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1411.2109
Zero-point vibrational energy (Hartree): 0.204057
Internal energy at 0 K (Hartree): -388.265214
Internal energy at 298.15 K (Hartree): -388.255137
Enthalpy at 298.15 K (Hartree): -388.254193
Free energy at 298.15 K (Hartree): -388.300614
Heat capacity at 298.15 K (cal/mol K): 37.454
Atomization energy at 0 K (kcal/mol): -2147.7355212331
Atomization energy at 298.15 K (kcal/mol): -2161.8538462241
Atomization enthalpy at 298.15 K (kcal/mol): -2174.894738262
Atomization free energy at 298.15 K (kcal/mol): -1993.9525181121