Molecule SMILES: CCC1(CN1)C(O)C#C
Rotational constants A, B, C (GHz): 2.41858, 1.27323, 1.02067
Dipole moment mu (Debye): 1.8232
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1257.6656
Zero-point vibrational energy (Hartree): 0.168371
Internal energy at 0 K (Hartree): -403.080989
Internal energy at 298.15 K (Hartree): -403.070797
Enthalpy at 298.15 K (Hartree): -403.069852
Free energy at 298.15 K (Hartree): -403.116472
Heat capacity at 298.15 K (cal/mol K): 37.654
Atomization energy at 0 K (kcal/mol): -1883.871124278
Atomization energy at 298.15 K (kcal/mol): -1895.2509999931
Atomization enthalpy at 298.15 K (kcal/mol): -1906.5122765071
Atomization free energy at 298.15 K (kcal/mol): -1749.888540143