Molecule SMILES: CC(C)C(C#C)C(N)=O
Rotational constants A, B, C (GHz): 1.9172, 1.43441, 1.02303
Dipole moment mu (Debye): 2.9811
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1263.2121
Zero-point vibrational energy (Hartree): 0.167874
Internal energy at 0 K (Hartree): -403.161542
Internal energy at 298.15 K (Hartree): -403.150794
Enthalpy at 298.15 K (Hartree): -403.14985
Free energy at 298.15 K (Hartree): -403.197639
Heat capacity at 298.15 K (cal/mol K): 39.185
Atomization energy at 0 K (kcal/mol): -1934.4188567551
Atomization energy at 298.15 K (kcal/mol): -1945.4498374661
Atomization enthalpy at 298.15 K (kcal/mol): -1956.711741489
Atomization free energy at 298.15 K (kcal/mol): -1800.8215631461