Molecule SMILES: C#CCc1cocn1
Rotational constants A, B, C (GHz): 6.36414, 1.32287, 1.10256
Dipole moment mu (Debye): 0.961
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 994.4071
Zero-point vibrational energy (Hartree): 0.09571
Internal energy at 0 K (Hartree): -361.457954
Internal energy at 298.15 K (Hartree): -361.451
Enthalpy at 298.15 K (Hartree): -361.450056
Free energy at 298.15 K (Hartree): -361.48972
Heat capacity at 298.15 K (cal/mol K): 25.207
Atomization energy at 0 K (kcal/mol): -1397.786965153
Atomization energy at 298.15 K (kcal/mol): -1404.9782182931
Atomization enthalpy at 298.15 K (kcal/mol): -1412.08977779
Atomization free energy at 298.15 K (kcal/mol): -1310.711933786