Molecule SMILES: O=C1NC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.49985, 1.47309, 1.31231
Dipole moment mu (Debye): 3.4182
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 898.3426
Zero-point vibrational energy (Hartree): 0.094787
Internal energy at 0 K (Hartree): -361.418361
Internal energy at 298.15 K (Hartree): -361.411512
Enthalpy at 298.15 K (Hartree): -361.410568
Free energy at 298.15 K (Hartree): -361.449237
Heat capacity at 298.15 K (cal/mol K): 26.338
Atomization energy at 0 K (kcal/mol): -1372.942001316
Atomization energy at 298.15 K (kcal/mol): -1380.199142901
Atomization enthalpy at 298.15 K (kcal/mol): -1387.310702398
Atomization free energy at 298.15 K (kcal/mol): -1285.308486939