Molecule SMILES: CC(C=O)(C#C)C1CN1
Rotational constants A, B, C (GHz): 1.82635, 1.59558, 1.2547
Dipole moment mu (Debye): 2.7954
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1122.8043
Zero-point vibrational energy (Hartree): 0.144438
Internal energy at 0 K (Hartree): -401.89076
Internal energy at 298.15 K (Hartree): -401.880999
Enthalpy at 298.15 K (Hartree): -401.880055
Free energy at 298.15 K (Hartree): -401.925611
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -1764.8433346311
Atomization energy at 298.15 K (kcal/mol): -1774.716561237
Atomization enthalpy at 298.15 K (kcal/mol): -1784.79247325
Atomization free energy at 298.15 K (kcal/mol): -1643.83512658