Molecule SMILES: CCCCC1COC1=N
Rotational constants A, B, C (GHz): 3.64094, 0.72955, 0.63889
Dipole moment mu (Debye): 2.3594
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1803.4104
Zero-point vibrational energy (Hartree): 0.193949
Internal energy at 0 K (Hartree): -404.358887
Internal energy at 298.15 K (Hartree): -404.348985
Enthalpy at 298.15 K (Hartree): -404.348041
Free energy at 298.15 K (Hartree): -404.39477
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -2057.912000446
Atomization energy at 298.15 K (kcal/mol): -2071.2509592591
Atomization enthalpy at 298.15 K (kcal/mol): -2083.698855292
Atomization free energy at 298.15 K (kcal/mol): -1910.8094581391