Molecule SMILES: CC#CCCCNC=O
Rotational constants A, B, C (GHz): 5.28014, 0.4544, 0.44894
Dipole moment mu (Debye): 3.7144
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 2444.1105
Zero-point vibrational energy (Hartree): 0.16896
Internal energy at 0 K (Hartree): -403.157122
Internal energy at 298.15 K (Hartree): -403.145973
Enthalpy at 298.15 K (Hartree): -403.145029
Free energy at 298.15 K (Hartree): -403.197169
Heat capacity at 298.15 K (cal/mol K): 36.929
Atomization energy at 0 K (kcal/mol): -1931.6452669751
Atomization energy at 298.15 K (kcal/mol): -1942.4246165771
Atomization enthalpy at 298.15 K (kcal/mol): -1953.6865206
Atomization free energy at 298.15 K (kcal/mol): -1800.5266339161