Molecule SMILES: CCC1(CNC1=O)C#C
Rotational constants A, B, C (GHz): 1.91439, 1.54531, 1.29062
Dipole moment mu (Debye): 3.4368
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1121.1235
Zero-point vibrational energy (Hartree): 0.145932
Internal energy at 0 K (Hartree): -401.940272
Internal energy at 298.15 K (Hartree): -401.930796
Enthalpy at 298.15 K (Hartree): -401.929852
Free energy at 298.15 K (Hartree): -401.974435
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -1795.912560239
Atomization energy at 298.15 K (kcal/mol): -1805.96462691
Atomization enthalpy at 298.15 K (kcal/mol): -1816.040538923
Atomization free energy at 298.15 K (kcal/mol): -1674.4726259961