Molecule SMILES: CCC1(O)CC2OC12C
Rotational constants A, B, C (GHz): 2.53545, 1.33471, 1.21628
Dipole moment mu (Debye): 1.6563
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1176.0532
Zero-point vibrational energy (Hartree): 0.179545
Internal energy at 0 K (Hartree): -424.199989
Internal energy at 298.15 K (Hartree): -424.190233
Enthalpy at 298.15 K (Hartree): -424.189289
Free energy at 298.15 K (Hartree): -424.233993
Heat capacity at 298.15 K (cal/mol K): 37.024
Atomization energy at 0 K (kcal/mol): -1970.4730138591
Atomization energy at 298.15 K (kcal/mol): -1983.015036242
Atomization enthalpy at 298.15 K (kcal/mol): -1994.86993627
Atomization free energy at 298.15 K (kcal/mol): -1828.928946274