Molecule SMILES: O=C1C2CN2C1CC#C
Rotational constants A, B, C (GHz): 3.28317, 1.14258, 0.93178
Dipole moment mu (Debye): 1.8355
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1227.3987
Zero-point vibrational energy (Hartree): 0.122742
Internal energy at 0 K (Hartree): -400.678602
Internal energy at 298.15 K (Hartree): -400.670349
Enthalpy at 298.15 K (Hartree): -400.669405
Free energy at 298.15 K (Hartree): -400.712066
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1632.054900123
Atomization energy at 298.15 K (kcal/mol): -1641.097304813
Atomization enthalpy at 298.15 K (kcal/mol): -1649.987224816
Atomization free energy at 298.15 K (kcal/mol): -1523.547298861