Molecule SMILES: CC(=O)NCCCC#C
Rotational constants A, B, C (GHz): 4.83164, 0.5413, 0.53817
Dipole moment mu (Debye): 3.3607
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 2089.8309
Zero-point vibrational energy (Hartree): 0.168069
Internal energy at 0 K (Hartree): -403.156254
Internal energy at 298.15 K (Hartree): -403.145204
Enthalpy at 298.15 K (Hartree): -403.14426
Free energy at 298.15 K (Hartree): -403.195368
Heat capacity at 298.15 K (cal/mol K): 37.859
Atomization energy at 0 K (kcal/mol): -1931.100589163
Atomization energy at 298.15 K (kcal/mol): -1941.942062156
Atomization enthalpy at 298.15 K (kcal/mol): -1953.203966179
Atomization free energy at 298.15 K (kcal/mol): -1799.396490207