Molecule SMILES: CC12CCC1(CO)OC2
Rotational constants A, B, C (GHz): 2.48361, 1.33806, 1.29772
Dipole moment mu (Debye): 2.5845
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1141.1845
Zero-point vibrational energy (Hartree): 0.181789
Internal energy at 0 K (Hartree): -424.196426
Internal energy at 298.15 K (Hartree): -424.187272
Enthalpy at 298.15 K (Hartree): -424.186327
Free energy at 298.15 K (Hartree): -424.230384
Heat capacity at 298.15 K (cal/mol K): 34.713
Atomization energy at 0 K (kcal/mol): -1968.237199292
Atomization energy at 298.15 K (kcal/mol): -1981.1569820931
Atomization enthalpy at 298.15 K (kcal/mol): -1993.0112546121
Atomization free energy at 298.15 K (kcal/mol): -1826.6642662931