Molecule SMILES: CC1NC2C(=O)OC12C
Rotational constants A, B, C (GHz): 2.37403, 1.5683, 1.31503
Dipole moment mu (Debye): 5.0788
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1061.6969
Zero-point vibrational energy (Hartree): 0.146851
Internal energy at 0 K (Hartree): -439.089779
Internal energy at 298.15 K (Hartree): -439.081295
Enthalpy at 298.15 K (Hartree): -439.080351
Free energy at 298.15 K (Hartree): -439.122639
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1753.0536955391
Atomization energy at 298.15 K (kcal/mol): -1763.7276236291
Atomization enthalpy at 298.15 K (kcal/mol): -1773.803535642
Atomization free energy at 298.15 K (kcal/mol): -1630.540093397