Molecule SMILES: CCC1C2OC2C1O
Rotational constants A, B, C (GHz): 3.41985, 1.75769, 1.41476
Dipole moment mu (Debye): 1.8163
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 935.0007
Zero-point vibrational energy (Hartree): 0.153361
Internal energy at 0 K (Hartree): -384.900922
Internal energy at 298.15 K (Hartree): -384.893104
Enthalpy at 298.15 K (Hartree): -384.89216
Free energy at 298.15 K (Hartree): -384.932976
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1686.996450618
Atomization energy at 298.15 K (kcal/mol): -1698.088299702
Atomization enthalpy at 298.15 K (kcal/mol): -1708.164839224
Atomization free energy at 298.15 K (kcal/mol): -1566.72682066