Molecule SMILES: COC1(C)CCC1=O
Rotational constants A, B, C (GHz): 2.77891, 1.89979, 1.55038
Dipole moment mu (Debye): 1.9997
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 923.1063
Zero-point vibrational energy (Hartree): 0.151222
Internal energy at 0 K (Hartree): -384.939464
Internal energy at 298.15 K (Hartree): -384.930688
Enthalpy at 298.15 K (Hartree): -384.929744
Free energy at 298.15 K (Hartree): -384.972676
Heat capacity at 298.15 K (cal/mol K): 31.794
Atomization energy at 0 K (kcal/mol): -1711.181902496
Atomization energy at 298.15 K (kcal/mol): -1721.672597958
Atomization enthalpy at 298.15 K (kcal/mol): -1731.74913748
Atomization free energy at 298.15 K (kcal/mol): -1591.6389279601