Molecule SMILES: CC1CC2OCC12CO
Rotational constants A, B, C (GHz): 2.29792, 1.42725, 1.18712
Dipole moment mu (Debye): 2.0665
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1165.4114
Zero-point vibrational energy (Hartree): 0.181973
Internal energy at 0 K (Hartree): -424.187977
Internal energy at 298.15 K (Hartree): -424.178848
Enthalpy at 298.15 K (Hartree): -424.177904
Free energy at 298.15 K (Hartree): -424.222059
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1962.9353757511
Atomization energy at 298.15 K (kcal/mol): -1975.8708462771
Atomization enthalpy at 298.15 K (kcal/mol): -1987.7257463051
Atomization free energy at 298.15 K (kcal/mol): -1821.440253868