Molecule SMILES: C1OC2C3OCC12C=C3
Rotational constants A, B, C (GHz): 2.99455, 1.9027, 1.76181
Dipole moment mu (Debye): 1.5086
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 851.1349
Zero-point vibrational energy (Hartree): 0.138424
Internal energy at 0 K (Hartree): -421.751063
Internal energy at 298.15 K (Hartree): -421.744879
Enthalpy at 298.15 K (Hartree): -421.743935
Free energy at 298.15 K (Hartree): -421.781163
Heat capacity at 298.15 K (cal/mol K): 26.42
Atomization energy at 0 K (kcal/mol): -1689.453148353
Atomization energy at 298.15 K (kcal/mol): -1700.682421908
Atomization enthalpy at 298.15 K (kcal/mol): -1710.165337916
Atomization free energy at 298.15 K (kcal/mol): -1572.2012091761