Molecule SMILES: CC1NC1(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.83833, 1.16678, 0.99112
Dipole moment mu (Debye): 2.7554
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1256.2138
Zero-point vibrational energy (Hartree): 0.144588
Internal energy at 0 K (Hartree): -401.912544
Internal energy at 298.15 K (Hartree): -401.902703
Enthalpy at 298.15 K (Hartree): -401.901759
Free energy at 298.15 K (Hartree): -401.947329
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -1778.5129906871
Atomization energy at 298.15 K (kcal/mol): -1788.336016573
Atomization enthalpy at 298.15 K (kcal/mol): -1798.411928586
Atomization free energy at 298.15 K (kcal/mol): -1657.4633670421