Molecule SMILES: CC(CC#C)N(C)C=O
Rotational constants A, B, C (GHz): 1.77542, 1.40005, 0.95106
Dipole moment mu (Debye): 3.9313
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1319.7279
Zero-point vibrational energy (Hartree): 0.168006
Internal energy at 0 K (Hartree): -403.142766
Internal energy at 298.15 K (Hartree): -403.132148
Enthalpy at 298.15 K (Hartree): -403.131203
Free energy at 298.15 K (Hartree): -403.179255
Heat capacity at 298.15 K (cal/mol K): 37.625
Atomization energy at 0 K (kcal/mol): -1922.636747771
Atomization energy at 298.15 K (kcal/mol): -1933.749304652
Atomization enthalpy at 298.15 K (kcal/mol): -1945.010581166
Atomization free energy at 298.15 K (kcal/mol): -1789.2854376901