Molecule SMILES: CC1(CC(=N)O1)C#C
Rotational constants A, B, C (GHz): 3.83134, 1.55952, 1.34912
Dipole moment mu (Debye): 2.6979
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 941.3807
Zero-point vibrational energy (Hartree): 0.11677
Internal energy at 0 K (Hartree): -362.632436
Internal energy at 298.15 K (Hartree): -362.624564
Enthalpy at 298.15 K (Hartree): -362.62362
Free energy at 298.15 K (Hartree): -362.664491
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1506.933370577
Atomization energy at 298.15 K (kcal/mol): -1515.3256759431
Atomization enthalpy at 298.15 K (kcal/mol): -1523.62322745
Atomization free energy at 298.15 K (kcal/mol): -1406.668727539