Molecule SMILES: CCC1=NC(C)CCO1
Rotational constants A, B, C (GHz): 2.68147, 1.17372, 0.92604
Dipole moment mu (Debye): 1.7042
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1378.9797
Zero-point vibrational energy (Hartree): 0.194731
Internal energy at 0 K (Hartree): -404.385146
Internal energy at 298.15 K (Hartree): -404.37566
Enthalpy at 298.15 K (Hartree): -404.374716
Free energy at 298.15 K (Hartree): -404.419838
Heat capacity at 298.15 K (cal/mol K): 35.317
Atomization energy at 0 K (kcal/mol): -2074.3897592771
Atomization energy at 298.15 K (kcal/mol): -2087.989761834
Atomization enthalpy at 298.15 K (kcal/mol): -2100.437657867
Atomization free energy at 298.15 K (kcal/mol): -1926.5398537511