Molecule SMILES: OC1CC1(O)CCC#C
Rotational constants A, B, C (GHz): 4.8099, 0.71307, 0.69137
Dipole moment mu (Debye): 2.8712
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1640.9813
Zero-point vibrational energy (Hartree): 0.155809
Internal energy at 0 K (Hartree): -422.970435
Internal energy at 298.15 K (Hartree): -422.960456
Enthalpy at 298.15 K (Hartree): -422.959512
Free energy at 298.15 K (Hartree): -423.005506
Heat capacity at 298.15 K (cal/mol K): 37.231
Atomization energy at 0 K (kcal/mol): -1826.7684327871
Atomization energy at 298.15 K (kcal/mol): -1837.393415175
Atomization enthalpy at 298.15 K (kcal/mol): -1848.062323193
Atomization free energy at 298.15 K (kcal/mol): -1699.264879077