Molecule SMILES: O=COCC1CC2NC12
Rotational constants A, B, C (GHz): 4.47831, 0.82094, 0.79041
Dipole moment mu (Debye): 5.2577
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1451.5699
Zero-point vibrational energy (Hartree): 0.14772
Internal energy at 0 K (Hartree): -439.054495
Internal energy at 298.15 K (Hartree): -439.046062
Enthalpy at 298.15 K (Hartree): -439.045118
Free energy at 298.15 K (Hartree): -439.088998
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1730.912667983
Atomization energy at 298.15 K (kcal/mol): -1741.618599032
Atomization enthalpy at 298.15 K (kcal/mol): -1751.694511045
Atomization free energy at 298.15 K (kcal/mol): -1609.430063128