Molecule SMILES: CCCCNC=O
Rotational constants A, B, C (GHz): 7.53656, 0.96634, 0.92857
Dipole moment mu (Debye): 3.688
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1271.4557
Zero-point vibrational energy (Hartree): 0.159622
Internal energy at 0 K (Hartree): -327.013034
Internal energy at 298.15 K (Hartree): -327.004349
Enthalpy at 298.15 K (Hartree): -327.003405
Free energy at 298.15 K (Hartree): -327.047326
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1648.924852079
Atomization energy at 298.15 K (kcal/mol): -1659.472023351
Atomization enthalpy at 298.15 K (kcal/mol): -1669.549190382
Atomization free energy at 298.15 K (kcal/mol): -1532.449141535