Molecule SMILES: CC(=O)C#CC1(C)CN1
Rotational constants A, B, C (GHz): 3.69203, 0.74011, 0.65095
Dipole moment mu (Debye): 2.7158
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1728.3013
Zero-point vibrational energy (Hartree): 0.144847
Internal energy at 0 K (Hartree): -401.918009
Internal energy at 298.15 K (Hartree): -401.90789
Enthalpy at 298.15 K (Hartree): -401.906946
Free energy at 298.15 K (Hartree): -401.954637
Heat capacity at 298.15 K (cal/mol K): 35.162
Atomization energy at 0 K (kcal/mol): -1781.9423273721
Atomization energy at 298.15 K (kcal/mol): -1791.590905756
Atomization enthalpy at 298.15 K (kcal/mol): -1801.666817769
Atomization free energy at 298.15 K (kcal/mol): -1662.049202814