Molecule SMILES: CC12C3CC1OC2C3
Rotational constants A, B, C (GHz): 2.88844, 2.32881, 2.32219
Dipole moment mu (Debye): 1.8855
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 767.6264
Zero-point vibrational energy (Hartree): 0.154992
Internal energy at 0 K (Hartree): -347.762228
Internal energy at 298.15 K (Hartree): -347.755627
Enthalpy at 298.15 K (Hartree): -347.754683
Free energy at 298.15 K (Hartree): -347.792484
Heat capacity at 298.15 K (cal/mol K): 26.783
Atomization energy at 0 K (kcal/mol): -1736.640570135
Atomization energy at 298.15 K (kcal/mol): -1748.4967251811
Atomization enthalpy at 298.15 K (kcal/mol): -1758.573264703
Atomization free energy at 298.15 K (kcal/mol): -1615.4987026671