Molecule SMILES: O=C1CC2CC3COC123
Rotational constants A, B, C (GHz): 2.75496, 1.7758, 1.27511
Dipole moment mu (Debye): 4.0013
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 990.2933
Zero-point vibrational energy (Hartree): 0.136385
Internal energy at 0 K (Hartree): -421.788691
Internal energy at 298.15 K (Hartree): -421.781504
Enthalpy at 298.15 K (Hartree): -421.78056
Free energy at 298.15 K (Hartree): -421.82045
Heat capacity at 298.15 K (cal/mol K): 28.132
Atomization energy at 0 K (kcal/mol): -1713.065057005
Atomization energy at 298.15 K (kcal/mol): -1723.6649390331
Atomization enthalpy at 298.15 K (kcal/mol): -1733.147855041
Atomization free energy at 298.15 K (kcal/mol): -1596.854155259