Molecule SMILES: O=CC12C3NC(C13)C2=O
Rotational constants A, B, C (GHz): 2.81659, 1.6904, 1.21233
Dipole moment mu (Debye): 3.449
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 973.7183
Zero-point vibrational energy (Hartree): 0.100442
Internal energy at 0 K (Hartree): -436.629973
Internal energy at 298.15 K (Hartree): -436.622748
Enthalpy at 298.15 K (Hartree): -436.621803
Free energy at 298.15 K (Hartree): -436.662018
Heat capacity at 298.15 K (cal/mol K): 26.867
Atomization energy at 0 K (kcal/mol): -1465.2065321131
Atomization energy at 298.15 K (kcal/mol): -1473.116283058
Atomization enthalpy at 298.15 K (kcal/mol): -1480.819583542
Atomization free energy at 298.15 K (kcal/mol): -1368.92343368