Molecule SMILES: O=C1C2NC1C2CC#C
Rotational constants A, B, C (GHz): 3.25972, 1.10918, 0.9876
Dipole moment mu (Debye): 3.2958
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1209.9502
Zero-point vibrational energy (Hartree): 0.12315
Internal energy at 0 K (Hartree): -400.647867
Internal energy at 298.15 K (Hartree): -400.639807
Enthalpy at 298.15 K (Hartree): -400.638863
Free energy at 298.15 K (Hartree): -400.681095
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1612.768411008
Atomization energy at 298.15 K (kcal/mol): -1621.931924935
Atomization enthalpy at 298.15 K (kcal/mol): -1630.821844938
Atomization free energy at 298.15 K (kcal/mol): -1504.1127176221