Molecule SMILES: O=C1NCC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.34966, 1.76241, 1.49101
Dipole moment mu (Debye): 4.7515
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 941.318
Zero-point vibrational energy (Hartree): 0.113353
Internal energy at 0 K (Hartree): -416.785865
Internal energy at 298.15 K (Hartree): -416.778215
Enthalpy at 298.15 K (Hartree): -416.777271
Free energy at 298.15 K (Hartree): -416.818066
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1550.759226646
Atomization energy at 298.15 K (kcal/mol): -1559.2908390101
Atomization enthalpy at 298.15 K (kcal/mol): -1567.587763008
Atomization free energy at 298.15 K (kcal/mol): -1447.836455484