Molecule SMILES: O=CC1NC1CC#C
Rotational constants A, B, C (GHz): 6.00049, 0.97826, 0.89019
Dipole moment mu (Debye): 2.7013
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1234.6235
Zero-point vibrational energy (Hartree): 0.116733
Internal energy at 0 K (Hartree): -362.606004
Internal energy at 298.15 K (Hartree): -362.597743
Enthalpy at 298.15 K (Hartree): -362.596799
Free energy at 298.15 K (Hartree): -362.639426
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1490.347052689
Atomization energy at 298.15 K (kcal/mol): -1498.495257054
Atomization enthalpy at 298.15 K (kcal/mol): -1506.792808561
Atomization free energy at 298.15 K (kcal/mol): -1390.940214454