Molecule SMILES: CC12OC3C4C1C4C23C
Rotational constants A, B, C (GHz): 2.29809, 2.10697, 1.72811
Dipole moment mu (Debye): 1.6782
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 923.8971
Zero-point vibrational energy (Hartree): 0.158661
Internal energy at 0 K (Hartree): -385.823563
Internal energy at 298.15 K (Hartree): -385.815977
Enthalpy at 298.15 K (Hartree): -385.815033
Free energy at 298.15 K (Hartree): -385.855004
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1871.280783702
Atomization energy at 298.15 K (kcal/mol): -1883.408022636
Atomization enthalpy at 298.15 K (kcal/mol): -1894.076930654
Atomization free energy at 298.15 K (kcal/mol): -1741.755395994