Molecule SMILES: CC(=O)C(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.14815, 1.40756, 1.06318
Dipole moment mu (Debye): 3.1202
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1206.1459
Zero-point vibrational energy (Hartree): 0.144734
Internal energy at 0 K (Hartree): -401.898749
Internal energy at 298.15 K (Hartree): -401.88898
Enthalpy at 298.15 K (Hartree): -401.888036
Free energy at 298.15 K (Hartree): -401.934231
Heat capacity at 298.15 K (cal/mol K): 34.863
Atomization energy at 0 K (kcal/mol): -1769.8565040321
Atomization energy at 298.15 K (kcal/mol): -1779.724710566
Atomization enthalpy at 298.15 K (kcal/mol): -1789.800622579
Atomization free energy at 298.15 K (kcal/mol): -1649.24425416