Molecule SMILES: COC(C)C1=NCCO1
Rotational constants A, B, C (GHz): 2.72543, 1.25933, 0.92876
Dipole moment mu (Debye): 2.1494
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1306.912
Zero-point vibrational energy (Hartree): 0.170357
Internal energy at 0 K (Hartree): -440.29348
Internal energy at 298.15 K (Hartree): -440.283827
Enthalpy at 298.15 K (Hartree): -440.282883
Free energy at 298.15 K (Hartree): -440.328999
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -1880.535286434
Atomization energy at 298.15 K (kcal/mol): -1892.252761991
Atomization enthalpy at 298.15 K (kcal/mol): -1903.514666014
Atomization free energy at 298.15 K (kcal/mol): -1746.319268951