Molecule SMILES: CC(C)C1=NCCCO1
Rotational constants A, B, C (GHz): 3.1147, 1.15514, 0.93951
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1349.1116
Zero-point vibrational energy (Hartree): 0.194957
Internal energy at 0 K (Hartree): -404.381849
Internal energy at 298.15 K (Hartree): -404.372438
Enthalpy at 298.15 K (Hartree): -404.371494
Free energy at 298.15 K (Hartree): -404.41632
Heat capacity at 298.15 K (cal/mol K): 35.163
Atomization energy at 0 K (kcal/mol): -2072.320862104
Atomization energy at 298.15 K (kcal/mol): -2085.9679278361
Atomization enthalpy at 298.15 K (kcal/mol): -2098.415823869
Atomization free energy at 298.15 K (kcal/mol): -1924.332277089