Molecule SMILES: CC12CC1COCC2O
Rotational constants A, B, C (GHz): 2.16944, 1.74048, 1.21169
Dipole moment mu (Debye): 0.335
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1107.715
Zero-point vibrational energy (Hartree): 0.183349
Internal energy at 0 K (Hartree): -424.215544
Internal energy at 298.15 K (Hartree): -424.206855
Enthalpy at 298.15 K (Hartree): -424.205911
Free energy at 298.15 K (Hartree): -424.248302
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -1980.2339163541
Atomization energy at 298.15 K (kcal/mol): -1993.4454908401
Atomization enthalpy at 298.15 K (kcal/mol): -2005.3003908681
Atomization free energy at 298.15 K (kcal/mol): -1837.9079725551