Molecule SMILES: CC#CC1NC1C1CO1
Rotational constants A, B, C (GHz): 2.72439, 0.89779, 0.72913
Dipole moment mu (Debye): 2.6667
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1573.3333
Zero-point vibrational energy (Hartree): 0.145918
Internal energy at 0 K (Hartree): -401.868697
Internal energy at 298.15 K (Hartree): -401.859123
Enthalpy at 298.15 K (Hartree): -401.858179
Free energy at 298.15 K (Hartree): -401.905563
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -1750.998603564
Atomization energy at 298.15 K (kcal/mol): -1760.9891743531
Atomization enthalpy at 298.15 K (kcal/mol): -1771.065086366
Atomization free energy at 298.15 K (kcal/mol): -1631.254826148