Molecule SMILES: CC1C2COC(=O)C1N2
Rotational constants A, B, C (GHz): 2.29925, 1.7386, 1.59142
Dipole moment mu (Debye): 5.0852
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 964.5408
Zero-point vibrational energy (Hartree): 0.150048
Internal energy at 0 K (Hartree): -439.095771
Internal energy at 298.15 K (Hartree): -439.08826
Enthalpy at 298.15 K (Hartree): -439.087316
Free energy at 298.15 K (Hartree): -439.127583
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1756.8137294671
Atomization energy at 298.15 K (kcal/mol): -1768.098223814
Atomization enthalpy at 298.15 K (kcal/mol): -1778.174135827
Atomization free energy at 298.15 K (kcal/mol): -1633.642497893