Molecule SMILES: CCN1C(C=O)C1C#C
Rotational constants A, B, C (GHz): 1.73797, 1.49088, 1.0135
Dipole moment mu (Debye): 2.6954
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1251.5174
Zero-point vibrational energy (Hartree): 0.144216
Internal energy at 0 K (Hartree): -401.88866
Internal energy at 298.15 K (Hartree): -401.878965
Enthalpy at 298.15 K (Hartree): -401.878021
Free energy at 298.15 K (Hartree): -401.923606
Heat capacity at 298.15 K (cal/mol K): 34.887
Atomization energy at 0 K (kcal/mol): -1763.525565731
Atomization energy at 298.15 K (kcal/mol): -1773.440207931
Atomization enthalpy at 298.15 K (kcal/mol): -1783.516119944
Atomization free energy at 298.15 K (kcal/mol): -1642.576971035