Molecule SMILES: OC1CC11C2NC2C1=O
Rotational constants A, B, C (GHz): 2.59986, 1.58362, 1.16688
Dipole moment mu (Debye): 3.4084
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1048.54
Zero-point vibrational energy (Hartree): 0.12329
Internal energy at 0 K (Hartree): -437.822749
Internal energy at 298.15 K (Hartree): -437.814766
Enthalpy at 298.15 K (Hartree): -437.813822
Free energy at 298.15 K (Hartree): -437.855348
Heat capacity at 298.15 K (cal/mol K): 30.244
Atomization energy at 0 K (kcal/mol): -1585.832587183
Atomization energy at 298.15 K (kcal/mol): -1595.0437917941
Atomization enthalpy at 298.15 K (kcal/mol): -1603.933711797
Atomization free energy at 298.15 K (kcal/mol): -1476.526166964