Molecule SMILES: COCC12NC1CC2=O
Rotational constants A, B, C (GHz): 2.7553, 1.34664, 1.02816
Dipole moment mu (Debye): 2.9241
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1181.9582
Zero-point vibrational energy (Hartree): 0.14624
Internal energy at 0 K (Hartree): -439.038936
Internal energy at 298.15 K (Hartree): -439.029996
Enthalpy at 298.15 K (Hartree): -439.029051
Free energy at 298.15 K (Hartree): -439.073591
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -1721.149255452
Atomization energy at 298.15 K (kcal/mol): -1731.5370394381
Atomization enthalpy at 298.15 K (kcal/mol): -1741.612323942
Atomization free energy at 298.15 K (kcal/mol): -1599.762031965