Molecule SMILES: CC1OCC2C1C2(C)O
Rotational constants A, B, C (GHz): 2.8284, 1.29817, 1.18352
Dipole moment mu (Debye): 1.151
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1168.0582
Zero-point vibrational energy (Hartree): 0.181769
Internal energy at 0 K (Hartree): -424.222308
Internal energy at 298.15 K (Hartree): -424.213261
Enthalpy at 298.15 K (Hartree): -424.212317
Free energy at 298.15 K (Hartree): -424.255343
Heat capacity at 298.15 K (cal/mol K): 35.324
Atomization energy at 0 K (kcal/mol): -1984.4783872301
Atomization energy at 298.15 K (kcal/mol): -1997.465313494
Atomization enthalpy at 298.15 K (kcal/mol): -2009.320213522
Atomization free energy at 298.15 K (kcal/mol): -1842.326263424