Molecule SMILES: C1C2C3C1C1N=C3OC21
Rotational constants A, B, C (GHz): 3.43521, 2.28262, 1.88105
Dipole moment mu (Debye): 3.9458
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1506
Electronic spatial extent r2 (Bohr^2): 762.2968
Zero-point vibrational energy (Hartree): 0.125023
Internal energy at 0 K (Hartree): -400.599515
Internal energy at 298.15 K (Hartree): -400.593736
Enthalpy at 298.15 K (Hartree): -400.592792
Free energy at 298.15 K (Hartree): -400.62907
Heat capacity at 298.15 K (cal/mol K): 25.525
Atomization energy at 0 K (kcal/mol): -1582.42709584
Atomization energy at 298.15 K (kcal/mol): -1593.021957796
Atomization enthalpy at 298.15 K (kcal/mol): -1601.911877799
Atomization free energy at 298.15 K (kcal/mol): -1471.4665618971