Molecule SMILES: CC#CCC1CNC1=O
Rotational constants A, B, C (GHz): 3.57259, 0.84253, 0.70993
Dipole moment mu (Debye): 3.1973
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1592.8804
Zero-point vibrational energy (Hartree): 0.146297
Internal energy at 0 K (Hartree): -401.947533
Internal energy at 298.15 K (Hartree): -401.937613
Enthalpy at 298.15 K (Hartree): -401.936669
Free energy at 298.15 K (Hartree): -401.98458
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1800.4689030881
Atomization energy at 298.15 K (kcal/mol): -1810.2423557631
Atomization enthalpy at 298.15 K (kcal/mol): -1820.318267776
Atomization free energy at 298.15 K (kcal/mol): -1680.8387048011