Molecule SMILES: CC12CC(=O)C1(N2)C#C
Rotational constants A, B, C (GHz): 2.01736, 1.81546, 1.14408
Dipole moment mu (Debye): 2.7307
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1087.7146
Zero-point vibrational energy (Hartree): 0.122086
Internal energy at 0 K (Hartree): -400.696872
Internal energy at 298.15 K (Hartree): -400.688317
Enthalpy at 298.15 K (Hartree): -400.687373
Free energy at 298.15 K (Hartree): -400.729923
Heat capacity at 298.15 K (cal/mol K): 32.261
Atomization energy at 0 K (kcal/mol): -1643.5194895531
Atomization energy at 298.15 K (kcal/mol): -1652.372386525
Atomization enthalpy at 298.15 K (kcal/mol): -1661.262306528
Atomization free energy at 298.15 K (kcal/mol): -1534.752727074