Molecule SMILES: CC12NCC1OC2=O
Rotational constants A, B, C (GHz): 3.02492, 2.30757, 1.72813
Dipole moment mu (Debye): 5.0056
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 793.4702
Zero-point vibrational energy (Hartree): 0.119106
Internal energy at 0 K (Hartree): -399.793877
Internal energy at 298.15 K (Hartree): -399.786813
Enthalpy at 298.15 K (Hartree): -399.785869
Free energy at 298.15 K (Hartree): -399.825
Heat capacity at 298.15 K (cal/mol K): 26.428
Atomization energy at 0 K (kcal/mol): -1471.563198283
Atomization energy at 298.15 K (kcal/mol): -1480.461903412
Atomization enthalpy at 298.15 K (kcal/mol): -1488.759454919
Atomization free energy at 298.15 K (kcal/mol): -1370.457693185