Molecule SMILES: CCC12C(O)C1OC2=N
Rotational constants A, B, C (GHz): 2.14658, 1.55529, 1.2078
Dipole moment mu (Debye): 2.186
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1117.4529
Zero-point vibrational energy (Hartree): 0.146471
Internal energy at 0 K (Hartree): -439.053901
Internal energy at 298.15 K (Hartree): -439.045099
Enthalpy at 298.15 K (Hartree): -439.044154
Free energy at 298.15 K (Hartree): -439.087487
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -1730.5399276371
Atomization energy at 298.15 K (kcal/mol): -1741.014307865
Atomization enthalpy at 298.15 K (kcal/mol): -1751.089592369
Atomization free energy at 298.15 K (kcal/mol): -1608.481897029