Molecule SMILES: O=C1CCOC1C#C
Rotational constants A, B, C (GHz): 2.88147, 2.0875, 1.46404
Dipole moment mu (Debye): 2.0375
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 858.0325
Zero-point vibrational energy (Hartree): 0.106078
Internal energy at 0 K (Hartree): -382.518871
Internal energy at 298.15 K (Hartree): -382.511516
Enthalpy at 298.15 K (Hartree): -382.510572
Free energy at 298.15 K (Hartree): -382.550881
Heat capacity at 298.15 K (cal/mol K): 26.887
Atomization energy at 0 K (kcal/mol): -1447.941249487
Atomization energy at 298.15 K (kcal/mol): -1455.769424262
Atomization enthalpy at 298.15 K (kcal/mol): -1463.473979764
Atomization free energy at 298.15 K (kcal/mol): -1354.3859326771