Molecule SMILES: CCC1CN1C(=O)C#C
Rotational constants A, B, C (GHz): 3.08862, 1.11589, 0.90203
Dipole moment mu (Debye): 3.4327
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1316.6672
Zero-point vibrational energy (Hartree): 0.145386
Internal energy at 0 K (Hartree): -401.913254
Internal energy at 298.15 K (Hartree): -401.903751
Enthalpy at 298.15 K (Hartree): -401.902807
Free energy at 298.15 K (Hartree): -401.947877
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -1778.958522077
Atomization energy at 298.15 K (kcal/mol): -1788.9936460051
Atomization enthalpy at 298.15 K (kcal/mol): -1799.069558018
Atomization free energy at 298.15 K (kcal/mol): -1657.807241974