Molecule SMILES: OC12C3C1C1CC2CC31
Rotational constants A, B, C (GHz): 2.80919, 1.927, 1.8424
Dipole moment mu (Debye): 1.2971
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 870.9282
Zero-point vibrational energy (Hartree): 0.162558
Internal energy at 0 K (Hartree): -385.867086
Internal energy at 298.15 K (Hartree): -385.860804
Enthalpy at 298.15 K (Hartree): -385.859859
Free energy at 298.15 K (Hartree): -385.89715
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1898.591857909
Atomization energy at 298.15 K (kcal/mol): -1911.5373685791
Atomization enthalpy at 298.15 K (kcal/mol): -1922.205649088
Atomization free energy at 298.15 K (kcal/mol): -1768.2023903081