Molecule SMILES: CNC1(CCC1=O)C#C
Rotational constants A, B, C (GHz): 1.96418, 1.50629, 1.33238
Dipole moment mu (Debye): 2.6907
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1113.2395
Zero-point vibrational energy (Hartree): 0.145143
Internal energy at 0 K (Hartree): -401.905295
Internal energy at 298.15 K (Hartree): -401.895759
Enthalpy at 298.15 K (Hartree): -401.894815
Free energy at 298.15 K (Hartree): -401.939638
Heat capacity at 298.15 K (cal/mol K): 34.951
Atomization energy at 0 K (kcal/mol): -1773.9641779461
Atomization energy at 298.15 K (kcal/mol): -1783.9785940771
Atomization enthalpy at 298.15 K (kcal/mol): -1794.05450609
Atomization free energy at 298.15 K (kcal/mol): -1652.637195323