Molecule SMILES: CC(C)C1CC2OC12
Rotational constants A, B, C (GHz): 3.76129, 1.53572, 1.26014
Dipole moment mu (Debye): 1.696
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1034.7163
Zero-point vibrational energy (Hartree): 0.176116
Internal energy at 0 K (Hartree): -348.972243
Internal energy at 298.15 K (Hartree): -348.963972
Enthalpy at 298.15 K (Hartree): -348.963028
Free energy at 298.15 K (Hartree): -349.004815
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1868.084252856
Atomization energy at 298.15 K (kcal/mol): -1880.6695733601
Atomization enthalpy at 298.15 K (kcal/mol): -1891.932104892
Atomization free energy at 298.15 K (kcal/mol): -1735.0247344601