Molecule SMILES: CC#CC1NC(C)C1=O
Rotational constants A, B, C (GHz): 3.16269, 0.84869, 0.77796
Dipole moment mu (Debye): 2.238
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1566.1063
Zero-point vibrational energy (Hartree): 0.144989
Internal energy at 0 K (Hartree): -401.919548
Internal energy at 298.15 K (Hartree): -401.909543
Enthalpy at 298.15 K (Hartree): -401.908599
Free energy at 298.15 K (Hartree): -401.956145
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1782.9080637231
Atomization energy at 298.15 K (kcal/mol): -1792.628178133
Atomization enthalpy at 298.15 K (kcal/mol): -1802.704090146
Atomization free energy at 298.15 K (kcal/mol): -1662.995486386