Molecule SMILES: CCC1(O)C2OC2C1C
Rotational constants A, B, C (GHz): 2.2749, 1.39, 1.29325
Dipole moment mu (Debye): 1.8413
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1154.4644
Zero-point vibrational energy (Hartree): 0.18002
Internal energy at 0 K (Hartree): -424.191397
Internal energy at 298.15 K (Hartree): -424.181802
Enthalpy at 298.15 K (Hartree): -424.180858
Free energy at 298.15 K (Hartree): -424.225273
Heat capacity at 298.15 K (cal/mol K): 36.498
Atomization energy at 0 K (kcal/mol): -1965.0814565311
Atomization energy at 298.15 K (kcal/mol): -1977.724507863
Atomization enthalpy at 298.15 K (kcal/mol): -1989.579407891
Atomization free energy at 298.15 K (kcal/mol): -1823.457067794