Molecule SMILES: CCC1(C)C2OC1C2O
Rotational constants A, B, C (GHz): 2.84006, 1.32333, 1.07397
Dipole moment mu (Debye): 1.6047
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1204.9534
Zero-point vibrational energy (Hartree): 0.18043
Internal energy at 0 K (Hartree): -424.150248
Internal energy at 298.15 K (Hartree): -424.140784
Enthalpy at 298.15 K (Hartree): -424.13984
Free energy at 298.15 K (Hartree): -424.184403
Heat capacity at 298.15 K (cal/mol K): 36.021
Atomization energy at 0 K (kcal/mol): -1939.26008869
Atomization energy at 298.15 K (kcal/mol): -1951.9853437011
Atomization enthalpy at 298.15 K (kcal/mol): -1963.840243729
Atomization free energy at 298.15 K (kcal/mol): -1797.810774964