Molecule SMILES: CCCCCNC=O
Rotational constants A, B, C (GHz): 6.58029, 0.62016, 0.60081
Dipole moment mu (Debye): 3.7027
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1891.7195
Zero-point vibrational energy (Hartree): 0.187945
Internal energy at 0 K (Hartree): -366.301622
Internal energy at 298.15 K (Hartree): -366.291563
Enthalpy at 298.15 K (Hartree): -366.290618
Free energy at 298.15 K (Hartree): -366.338387
Heat capacity at 298.15 K (cal/mol K): 34.476
Atomization energy at 0 K (kcal/mol): -1925.8257485091
Atomization energy at 298.15 K (kcal/mol): -1938.1770081561
Atomization enthalpy at 298.15 K (kcal/mol): -1950.031908184
Atomization free energy at 298.15 K (kcal/mol): -1788.4037875451