Molecule SMILES: CC1C2NC(=O)OC12C
Rotational constants A, B, C (GHz): 2.4085, 1.61653, 1.30844
Dipole moment mu (Debye): 4.7413
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1052.8278
Zero-point vibrational energy (Hartree): 0.147534
Internal energy at 0 K (Hartree): -439.129905
Internal energy at 298.15 K (Hartree): -439.121345
Enthalpy at 298.15 K (Hartree): -439.1204
Free energy at 298.15 K (Hartree): -439.162864
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1778.2331216731
Atomization energy at 298.15 K (kcal/mol): -1788.8593590791
Atomization enthalpy at 298.15 K (kcal/mol): -1798.9346435831
Atomization free energy at 298.15 K (kcal/mol): -1655.781642922