Molecule SMILES: N#CCC1CO1
Rotational constants A, B, C (GHz): 12.33614, 2.01791, 1.85819
Dipole moment mu (Debye): 4.8091
Isotropic polarizability alpha (Bohr^3): 46.97
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 629.6714
Zero-point vibrational energy (Hartree): 0.084551
Internal energy at 0 K (Hartree): -285.2779
Internal energy at 298.15 K (Hartree): -285.272042
Enthalpy at 298.15 K (Hartree): -285.271098
Free energy at 298.15 K (Hartree): -285.307635
Heat capacity at 298.15 K (cal/mol K): 19.788
Atomization energy at 0 K (kcal/mol): -1092.497561563
Atomization energy at 298.15 K (kcal/mol): -1098.598204061
Atomization enthalpy at 298.15 K (kcal/mol): -1104.525026566
Atomization free energy at 298.15 K (kcal/mol): -1022.402296227