Molecule SMILES: CCc1cncoc1=O
Rotational constants A, B, C (GHz): 2.90915, 1.44232, 1.03732
Dipole moment mu (Debye): 2.0593
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1132.9285
Zero-point vibrational energy (Hartree): 0.125132
Internal energy at 0 K (Hartree): -437.953771
Internal energy at 298.15 K (Hartree): -437.9458
Enthalpy at 298.15 K (Hartree): -437.944856
Free energy at 298.15 K (Hartree): -437.986676
Heat capacity at 298.15 K (cal/mol K): 29.232
Atomization energy at 0 K (kcal/mol): -1668.0500713811
Atomization energy at 298.15 K (kcal/mol): -1677.2688061001
Atomization enthalpy at 298.15 K (kcal/mol): -1686.1587261031
Atomization free energy at 298.15 K (kcal/mol): -1558.935668916