Molecule SMILES: O=C1NCC2(NC12)C#C
Rotational constants A, B, C (GHz): 3.97878, 1.19165, 1.07105
Dipole moment mu (Debye): 3.7831
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1107.6537
Zero-point vibrational energy (Hartree): 0.113458
Internal energy at 0 K (Hartree): -416.785702
Internal energy at 298.15 K (Hartree): -416.777952
Enthalpy at 298.15 K (Hartree): -416.777008
Free energy at 298.15 K (Hartree): -416.81791
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1550.656942679
Atomization energy at 298.15 K (kcal/mol): -1559.125804143
Atomization enthalpy at 298.15 K (kcal/mol): -1567.422728141
Atomization free energy at 298.15 K (kcal/mol): -1447.73856408