Molecule SMILES: CCCC1=NC(C)CO1
Rotational constants A, B, C (GHz): 3.7666, 0.82693, 0.71453
Dipole moment mu (Debye): 0.9552
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1679.0545
Zero-point vibrational energy (Hartree): 0.193888
Internal energy at 0 K (Hartree): -404.387095
Internal energy at 298.15 K (Hartree): -404.377102
Enthalpy at 298.15 K (Hartree): -404.376158
Free energy at 298.15 K (Hartree): -404.423341
Heat capacity at 298.15 K (cal/mol K): 35.629
Atomization energy at 0 K (kcal/mol): -2075.612774318
Atomization energy at 298.15 K (kcal/mol): -2088.894629812
Atomization enthalpy at 298.15 K (kcal/mol): -2101.342525845
Atomization free energy at 298.15 K (kcal/mol): -1928.738017778