Molecule SMILES: CNc1coc(=O)n1C
Rotational constants A, B, C (GHz): 3.06276, 1.34278, 0.99392
Dipole moment mu (Debye): 5.6477
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1175.9065
Zero-point vibrational energy (Hartree): 0.136267
Internal energy at 0 K (Hartree): -455.185398
Internal energy at 298.15 K (Hartree): -455.176411
Enthalpy at 298.15 K (Hartree): -455.175466
Free energy at 298.15 K (Hartree): -455.219342
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -1664.4513072661
Atomization energy at 298.15 K (kcal/mol): -1673.920418076
Atomization enthalpy at 298.15 K (kcal/mol): -1683.402706575
Atomization free energy at 298.15 K (kcal/mol): -1548.995298847