Molecule SMILES: C#CC12CN3CC(O1)C23
Rotational constants A, B, C (GHz): 4.16769, 1.44559, 1.27654
Dipole moment mu (Debye): 0.6438
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 985.533
Zero-point vibrational energy (Hartree): 0.124409
Internal energy at 0 K (Hartree): -400.633943
Internal energy at 298.15 K (Hartree): -400.627003
Enthalpy at 298.15 K (Hartree): -400.626059
Free energy at 298.15 K (Hartree): -400.665056
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1604.030975692
Atomization energy at 298.15 K (kcal/mol): -1613.8972996991
Atomization enthalpy at 298.15 K (kcal/mol): -1622.787219702
Atomization free energy at 298.15 K (kcal/mol): -1494.048100771