Molecule SMILES: CCC1OC1C#C
Rotational constants A, B, C (GHz): 5.14565, 1.70105, 1.43075
Dipole moment mu (Debye): 1.7065
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 868.7993
Zero-point vibrational energy (Hartree): 0.122866
Internal energy at 0 K (Hartree): -308.465425
Internal energy at 298.15 K (Hartree): -308.457795
Enthalpy at 298.15 K (Hartree): -308.456851
Free energy at 298.15 K (Hartree): -308.497273
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -1454.58468727
Atomization energy at 298.15 K (kcal/mol): -1463.128849814
Atomization enthalpy at 298.15 K (kcal/mol): -1471.42702883
Atomization free energy at 298.15 K (kcal/mol): -1356.939894307