Molecule SMILES: O=C1CC2CNC12C#C
Rotational constants A, B, C (GHz): 2.17376, 1.80696, 1.23238
Dipole moment mu (Debye): 3.4867
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1036.8931
Zero-point vibrational energy (Hartree): 0.123142
Internal energy at 0 K (Hartree): -400.686388
Internal energy at 298.15 K (Hartree): -400.678279
Enthalpy at 298.15 K (Hartree): -400.677335
Free energy at 298.15 K (Hartree): -400.719116
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1636.9406851971
Atomization energy at 298.15 K (kcal/mol): -1646.073451183
Atomization enthalpy at 298.15 K (kcal/mol): -1654.963371186
Atomization free energy at 298.15 K (kcal/mol): -1527.9712373111