Molecule SMILES: OCC1(O)C2CC1C=C2
Rotational constants A, B, C (GHz): 3.18495, 1.42933, 1.28517
Dipole moment mu (Debye): 2.438
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1043.4276
Zero-point vibrational energy (Hartree): 0.160275
Internal energy at 0 K (Hartree): -422.984805
Internal energy at 298.15 K (Hartree): -422.977091
Enthalpy at 298.15 K (Hartree): -422.976147
Free energy at 298.15 K (Hartree): -423.016622
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1835.7857371171
Atomization energy at 298.15 K (kcal/mol): -1847.83202739
Atomization enthalpy at 298.15 K (kcal/mol): -1858.5009354081
Atomization free energy at 298.15 K (kcal/mol): -1706.240269121