Molecule SMILES: CCCCNC(=O)C#C
Rotational constants A, B, C (GHz): 4.69458, 0.57762, 0.56047
Dipole moment mu (Debye): 3.6246
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 2034.3592
Zero-point vibrational energy (Hartree): 0.168592
Internal energy at 0 K (Hartree): -403.150901
Internal energy at 298.15 K (Hartree): -403.14012
Enthalpy at 298.15 K (Hartree): -403.139176
Free energy at 298.15 K (Hartree): -403.189104
Heat capacity at 298.15 K (cal/mol K): 37.514
Atomization energy at 0 K (kcal/mol): -1927.741533486
Atomization energy at 298.15 K (kcal/mol): -1938.7518064001
Atomization enthalpy at 298.15 K (kcal/mol): -1950.013710423
Atomization free energy at 298.15 K (kcal/mol): -1795.465773831