Molecule SMILES: O=C1NC2C(CC12)C#C
Rotational constants A, B, C (GHz): 5.29003, 1.01515, 0.93053
Dipole moment mu (Debye): 3.0082
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1219.9217
Zero-point vibrational energy (Hartree): 0.124359
Internal energy at 0 K (Hartree): -400.719291
Internal energy at 298.15 K (Hartree): -400.711443
Enthalpy at 298.15 K (Hartree): -400.710498
Free energy at 298.15 K (Hartree): -400.751934
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1657.587613824
Atomization energy at 298.15 K (kcal/mol): -1666.884159659
Atomization enthalpy at 298.15 K (kcal/mol): -1675.773452153
Atomization free energy at 298.15 K (kcal/mol): -1548.564827673