Molecule SMILES: COCCCCNC=O
Rotational constants A, B, C (GHz): 5.85779, 0.4394, 0.42894
Dipole moment mu (Debye): 3.9384
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 2534.2214
Zero-point vibrational energy (Hartree): 0.192506
Internal energy at 0 K (Hartree): -441.502783
Internal energy at 298.15 K (Hartree): -441.491574
Enthalpy at 298.15 K (Hartree): -441.49063
Free energy at 298.15 K (Hartree): -441.541997
Heat capacity at 298.15 K (cal/mol K): 37.589
Atomization energy at 0 K (kcal/mol): -2011.5321827471
Atomization energy at 298.15 K (kcal/mol): -2024.0503597881
Atomization enthalpy at 298.15 K (kcal/mol): -2036.498255821
Atomization free energy at 298.15 K (kcal/mol): -1866.263849247