Molecule SMILES: OCC#CC1OCC=C1
Rotational constants A, B, C (GHz): 5.13474, 0.66811, 0.64
Dipole moment mu (Debye): 2.0893
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1743.6545
Zero-point vibrational energy (Hartree): 0.135005
Internal energy at 0 K (Hartree): -421.781791
Internal energy at 298.15 K (Hartree): -421.772652
Enthalpy at 298.15 K (Hartree): -421.771707
Free energy at 298.15 K (Hartree): -421.817862
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1708.7352449051
Atomization energy at 298.15 K (kcal/mol): -1718.110229365
Atomization enthalpy at 298.15 K (kcal/mol): -1727.592517864
Atomization free energy at 298.15 K (kcal/mol): -1595.2301619671