Molecule SMILES: O=C1C2C3CN1C23C#C
Rotational constants A, B, C (GHz): 3.25312, 1.46178, 1.25662
Dipole moment mu (Debye): 4.0893
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 993.1578
Zero-point vibrational energy (Hartree): 0.10044
Internal energy at 0 K (Hartree): -399.461344
Internal energy at 298.15 K (Hartree): -399.454259
Enthalpy at 298.15 K (Hartree): -399.453315
Free energy at 298.15 K (Hartree): -399.492947
Heat capacity at 298.15 K (cal/mol K): 27.602
Atomization energy at 0 K (kcal/mol): -1496.066169715
Atomization energy at 298.15 K (kcal/mol): -1504.064399429
Atomization enthalpy at 298.15 K (kcal/mol): -1511.768327422
Atomization free energy at 298.15 K (kcal/mol): -1399.761735976