Molecule SMILES: CC12CCC1(CCO)O2
Rotational constants A, B, C (GHz): 3.21806, 0.94931, 0.83113
Dipole moment mu (Debye): 0.9802
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1459.7101
Zero-point vibrational energy (Hartree): 0.180369
Internal energy at 0 K (Hartree): -424.197012
Internal energy at 298.15 K (Hartree): -424.187187
Enthalpy at 298.15 K (Hartree): -424.186243
Free energy at 298.15 K (Hartree): -424.232071
Heat capacity at 298.15 K (cal/mol K): 36.146
Atomization energy at 0 K (kcal/mol): -1968.6049195661
Atomization energy at 298.15 K (kcal/mol): -1981.1036438281
Atomization enthalpy at 298.15 K (kcal/mol): -1992.958543856
Atomization free energy at 298.15 K (kcal/mol): -1827.7228739761