Molecule SMILES: CC#CC1NC1C(C)=O
Rotational constants A, B, C (GHz): 2.46239, 0.99556, 0.83392
Dipole moment mu (Debye): 2.9184
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1453.8861
Zero-point vibrational energy (Hartree): 0.144724
Internal energy at 0 K (Hartree): -401.917583
Internal energy at 298.15 K (Hartree): -401.907362
Enthalpy at 298.15 K (Hartree): -401.906418
Free energy at 298.15 K (Hartree): -401.954792
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -1781.675008538
Atomization energy at 298.15 K (kcal/mol): -1791.259581004
Atomization enthalpy at 298.15 K (kcal/mol): -1801.335493017
Atomization free energy at 298.15 K (kcal/mol): -1662.146466709