Molecule SMILES: OC1=C(NC=C1)C1CO1
Rotational constants A, B, C (GHz): 3.02805, 1.33267, 0.98432
Dipole moment mu (Debye): 1.5416
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1162.2093
Zero-point vibrational energy (Hartree): 0.124877
Internal energy at 0 K (Hartree): -437.889887
Internal energy at 298.15 K (Hartree): -437.881743
Enthalpy at 298.15 K (Hartree): -437.880799
Free energy at 298.15 K (Hartree): -437.922926
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1627.962286425
Atomization energy at 298.15 K (kcal/mol): -1637.072462087
Atomization enthalpy at 298.15 K (kcal/mol): -1645.96238209
Atomization free energy at 298.15 K (kcal/mol): -1518.931970166