Molecule SMILES: C1CC2C3OC3CC12
Rotational constants A, B, C (GHz): 3.57567, 2.32715, 1.90345
Dipole moment mu (Debye): 1.759
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 773.5111
Zero-point vibrational energy (Hartree): 0.156552
Internal energy at 0 K (Hartree): -347.788802
Internal energy at 298.15 K (Hartree): -347.782576
Enthalpy at 298.15 K (Hartree): -347.781632
Free energy at 298.15 K (Hartree): -347.818925
Heat capacity at 298.15 K (cal/mol K): 25.507
Atomization energy at 0 K (kcal/mol): -1753.315994301
Atomization energy at 298.15 K (kcal/mol): -1765.4074652221
Atomization enthalpy at 298.15 K (kcal/mol): -1775.484004744
Atomization free energy at 298.15 K (kcal/mol): -1632.090668136