Molecule SMILES: CC#CC(C)(C)NC=O
Rotational constants A, B, C (GHz): 3.48434, 0.81389, 0.77349
Dipole moment mu (Debye): 4.0931
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1578.0163
Zero-point vibrational energy (Hartree): 0.16756
Internal energy at 0 K (Hartree): -403.158572
Internal energy at 298.15 K (Hartree): -403.147447
Enthalpy at 298.15 K (Hartree): -403.146503
Free energy at 298.15 K (Hartree): -403.196607
Heat capacity at 298.15 K (cal/mol K): 38.82
Atomization energy at 0 K (kcal/mol): -1932.5551550251
Atomization energy at 298.15 K (kcal/mol): -1943.3495648431
Atomization enthalpy at 298.15 K (kcal/mol): -1954.611468866
Atomization free energy at 298.15 K (kcal/mol): -1800.1739738581