Molecule SMILES: C#CC(=NO)C1CCC1
Rotational constants A, B, C (GHz): 2.03447, 1.38753, 0.94847
Dipole moment mu (Debye): 0.6638
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1271.2247
Zero-point vibrational energy (Hartree): 0.146195
Internal energy at 0 K (Hartree): -401.861458
Internal energy at 298.15 K (Hartree): -401.852338
Enthalpy at 298.15 K (Hartree): -401.851394
Free energy at 298.15 K (Hartree): -401.896046
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1746.4560659131
Atomization energy at 298.15 K (kcal/mol): -1756.731525788
Atomization enthalpy at 298.15 K (kcal/mol): -1766.807437801
Atomization free energy at 298.15 K (kcal/mol): -1625.282822995