Molecule SMILES: CCC(CC(N)=O)C#C
Rotational constants A, B, C (GHz): 2.55566, 0.99962, 0.77383
Dipole moment mu (Debye): 3.3408
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1502.2302
Zero-point vibrational energy (Hartree): 0.168691
Internal energy at 0 K (Hartree): -403.158958
Internal energy at 298.15 K (Hartree): -403.148364
Enthalpy at 298.15 K (Hartree): -403.14742
Free energy at 298.15 K (Hartree): -403.196299
Heat capacity at 298.15 K (cal/mol K): 38.199
Atomization energy at 0 K (kcal/mol): -1932.797373499
Atomization energy at 298.15 K (kcal/mol): -1943.9249905961
Atomization enthalpy at 298.15 K (kcal/mol): -1955.186894619
Atomization free energy at 298.15 K (kcal/mol): -1799.9807010861