Molecule SMILES: C#CC12NC1CC21CO1
Rotational constants A, B, C (GHz): 2.39573, 1.7285, 1.20464
Dipole moment mu (Debye): 1.4099
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1038.522
Zero-point vibrational energy (Hartree): 0.122852
Internal energy at 0 K (Hartree): -400.640101
Internal energy at 298.15 K (Hartree): -400.632211
Enthalpy at 298.15 K (Hartree): -400.631266
Free energy at 298.15 K (Hartree): -400.672384
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1607.8951761141
Atomization energy at 298.15 K (kcal/mol): -1617.165366571
Atomization enthalpy at 298.15 K (kcal/mol): -1626.054659065
Atomization free energy at 298.15 K (kcal/mol): -1498.6464867231