Molecule SMILES: NC12COC1CNC2=O
Rotational constants A, B, C (GHz): 2.2811, 1.91072, 1.40887
Dipole moment mu (Debye): 1.8539
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 963.8508
Zero-point vibrational energy (Hartree): 0.138382
Internal energy at 0 K (Hartree): -455.162217
Internal energy at 298.15 K (Hartree): -455.154471
Enthalpy at 298.15 K (Hartree): -455.153526
Free energy at 298.15 K (Hartree): -455.19434
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1649.905021137
Atomization energy at 298.15 K (kcal/mol): -1660.152870616
Atomization enthalpy at 298.15 K (kcal/mol): -1669.635159115
Atomization free energy at 298.15 K (kcal/mol): -1533.306318829