Molecule SMILES: C1C2C1C1CC2CO1
Rotational constants A, B, C (GHz): 3.38975, 2.45563, 2.41562
Dipole moment mu (Debye): 1.6248
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 713.6646
Zero-point vibrational energy (Hartree): 0.157876
Internal energy at 0 K (Hartree): -347.789161
Internal energy at 298.15 K (Hartree): -347.783565
Enthalpy at 298.15 K (Hartree): -347.78262
Free energy at 298.15 K (Hartree): -347.81838
Heat capacity at 298.15 K (cal/mol K): 24.544
Atomization energy at 0 K (kcal/mol): -1753.541270032
Atomization energy at 298.15 K (kcal/mol): -1766.0280716231
Atomization enthalpy at 298.15 K (kcal/mol): -1776.103983636
Atomization free energy at 298.15 K (kcal/mol): -1631.748675731