Molecule SMILES: O=CC1NC1C#C
Rotational constants A, B, C (GHz): 4.50953, 1.96378, 1.49224
Dipole moment mu (Debye): 2.9302
Isotropic polarizability alpha (Bohr^3): 57.79
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 777.1975
Zero-point vibrational energy (Hartree): 0.088338
Internal energy at 0 K (Hartree): -323.315925
Internal energy at 298.15 K (Hartree): -323.309051
Enthalpy at 298.15 K (Hartree): -323.308106
Free energy at 298.15 K (Hartree): -323.347011
Heat capacity at 298.15 K (cal/mol K): 24.4
Atomization energy at 0 K (kcal/mol): -1212.51054034
Atomization energy at 298.15 K (kcal/mol): -1218.862813947
Atomization enthalpy at 298.15 K (kcal/mol): -1225.381377439
Atomization free energy at 298.15 K (kcal/mol): -1134.135921258