Molecule SMILES: OCCC(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.43297, 1.00368, 0.78527
Dipole moment mu (Debye): 2.1028
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1485.299
Zero-point vibrational energy (Hartree): 0.168597
Internal energy at 0 K (Hartree): -403.070085
Internal energy at 298.15 K (Hartree): -403.059954
Enthalpy at 298.15 K (Hartree): -403.05901
Free energy at 298.15 K (Hartree): -403.105772
Heat capacity at 298.15 K (cal/mol K): 36.67
Atomization energy at 0 K (kcal/mol): -1877.0287661421
Atomization energy at 298.15 K (kcal/mol): -1888.4469199061
Atomization enthalpy at 298.15 K (kcal/mol): -1899.708823929
Atomization free energy at 298.15 K (kcal/mol): -1743.1741938431