Molecule SMILES: CC12C(NC1=O)C2C#C
Rotational constants A, B, C (GHz): 2.27609, 1.57077, 1.30821
Dipole moment mu (Debye): 3.3334
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1047.45
Zero-point vibrational energy (Hartree): 0.122705
Internal energy at 0 K (Hartree): -400.711205
Internal energy at 298.15 K (Hartree): -400.702682
Enthalpy at 298.15 K (Hartree): -400.701738
Free energy at 298.15 K (Hartree): -400.744217
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1652.51357605
Atomization energy at 298.15 K (kcal/mol): -1661.38655331
Atomization enthalpy at 298.15 K (kcal/mol): -1670.276473313
Atomization free energy at 298.15 K (kcal/mol): -1543.72234072