Molecule SMILES: O=C1C2CC3N2C13C#C
Rotational constants A, B, C (GHz): 2.95921, 1.67416, 1.2217
Dipole moment mu (Debye): 2.955
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 983.0739
Zero-point vibrational energy (Hartree): 0.100338
Internal energy at 0 K (Hartree): -399.46898
Internal energy at 298.15 K (Hartree): -399.461813
Enthalpy at 298.15 K (Hartree): -399.460869
Free energy at 298.15 K (Hartree): -399.500546
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1500.857828439
Atomization energy at 298.15 K (kcal/mol): -1508.804602415
Atomization enthalpy at 298.15 K (kcal/mol): -1516.508530408
Atomization free energy at 298.15 K (kcal/mol): -1404.5301768671