Molecule SMILES: CCCCNC(=O)C
Rotational constants A, B, C (GHz): 5.64837, 0.72257, 0.70259
Dipole moment mu (Debye): 3.4518
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1704.46
Zero-point vibrational energy (Hartree): 0.187087
Internal energy at 0 K (Hartree): -366.31168
Internal energy at 298.15 K (Hartree): -366.301235
Enthalpy at 298.15 K (Hartree): -366.300291
Free energy at 298.15 K (Hartree): -366.349311
Heat capacity at 298.15 K (cal/mol K): 35.527
Atomization energy at 0 K (kcal/mol): -1932.137234031
Atomization energy at 298.15 K (kcal/mol): -1944.2462752041
Atomization enthalpy at 298.15 K (kcal/mol): -1956.101802741
Atomization free energy at 298.15 K (kcal/mol): -1795.2586958611