Molecule SMILES: CCC12NC1C(O)C2C
Rotational constants A, B, C (GHz): 2.85615, 1.24733, 1.03933
Dipole moment mu (Debye): 2.8377
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1255.6647
Zero-point vibrational energy (Hartree): 0.19375
Internal energy at 0 K (Hartree): -404.315101
Internal energy at 298.15 K (Hartree): -404.305513
Enthalpy at 298.15 K (Hartree): -404.304569
Free energy at 298.15 K (Hartree): -404.349306
Heat capacity at 298.15 K (cal/mol K): 36.503
Atomization energy at 0 K (kcal/mol): -2030.4358913721
Atomization energy at 298.15 K (kcal/mol): -2043.9718880111
Atomization enthalpy at 298.15 K (kcal/mol): -2056.419784044
Atomization free energy at 298.15 K (kcal/mol): -1882.280388963