Molecule SMILES: CCCCCN=COC
Rotational constants A, B, C (GHz): 4.49439, 0.46537, 0.42841
Dipole moment mu (Debye): 2.9101
Isotropic polarizability alpha (Bohr^3): 91.14
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 2599.0369
Zero-point vibrational energy (Hartree): 0.214801
Internal energy at 0 K (Hartree): -405.548339
Internal energy at 298.15 K (Hartree): -405.536564
Enthalpy at 298.15 K (Hartree): -405.53562
Free energy at 298.15 K (Hartree): -405.587139
Heat capacity at 298.15 K (cal/mol K): 39.97
Atomization energy at 0 K (kcal/mol): -2176.4522156
Atomization energy at 298.15 K (kcal/mol): -2190.3929555441
Atomization enthalpy at 298.15 K (kcal/mol): -2204.026843587
Atomization free energy at 298.15 K (kcal/mol): -2017.809155274