Molecule SMILES: C#CC(=NO)CN1CC1
Rotational constants A, B, C (GHz): 2.40774, 1.24132, 0.99887
Dipole moment mu (Debye): 1.2955
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1231.203
Zero-point vibrational energy (Hartree): 0.133652
Internal energy at 0 K (Hartree): -417.888105
Internal energy at 298.15 K (Hartree): -417.878824
Enthalpy at 298.15 K (Hartree): -417.87788
Free energy at 298.15 K (Hartree): -417.922761
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1614.573126892
Atomization energy at 298.15 K (kcal/mol): -1623.858377565
Atomization enthalpy at 298.15 K (kcal/mol): -1633.341293573
Atomization free energy at 298.15 K (kcal/mol): -1499.819928553