Molecule SMILES: CCC1C2C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.64227, 1.51008, 1.22473
Dipole moment mu (Debye): 1.5255
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1128.2775
Zero-point vibrational energy (Hartree): 0.181526
Internal energy at 0 K (Hartree): -387.036262
Internal energy at 298.15 K (Hartree): -387.027649
Enthalpy at 298.15 K (Hartree): -387.026705
Free energy at 298.15 K (Hartree): -387.069321
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -2004.4087005791
Atomization energy at 298.15 K (kcal/mol): -2017.6685932581
Atomization enthalpy at 298.15 K (kcal/mol): -2029.523493286
Atomization free energy at 298.15 K (kcal/mol): -1862.5276606611