Molecule SMILES: CCC1(O)CC2OC2C1
Rotational constants A, B, C (GHz): 2.71554, 1.32891, 1.18924
Dipole moment mu (Debye): 1.1991
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1157.2753
Zero-point vibrational energy (Hartree): 0.182293
Internal energy at 0 K (Hartree): -424.225142
Internal energy at 298.15 K (Hartree): -424.216361
Enthalpy at 298.15 K (Hartree): -424.215416
Free energy at 298.15 K (Hartree): -424.258169
Heat capacity at 298.15 K (cal/mol K): 34.611
Atomization energy at 0 K (kcal/mol): -1986.2567477361
Atomization energy at 298.15 K (kcal/mol): -1999.410591394
Atomization enthalpy at 298.15 K (kcal/mol): -2011.264863913
Atomization free energy at 298.15 K (kcal/mol): -1844.099603858