Molecule SMILES: C(C1CO1)C1=NON=C1
Rotational constants A, B, C (GHz): 5.14325, 0.95486, 0.84218
Dipole moment mu (Debye): 4.2324
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1296.3311
Zero-point vibrational energy (Hartree): 0.112716
Internal energy at 0 K (Hartree): -453.880013
Internal energy at 298.15 K (Hartree): -453.872473
Enthalpy at 298.15 K (Hartree): -453.871529
Free energy at 298.15 K (Hartree): -453.913417
Heat capacity at 298.15 K (cal/mol K): 26.939
Atomization energy at 0 K (kcal/mol): -1473.1620912151
Atomization energy at 298.15 K (kcal/mol): -1481.7621020601
Atomization enthalpy at 298.15 K (kcal/mol): -1490.0590260581
Atomization free energy at 298.15 K (kcal/mol): -1370.7381897081