Molecule SMILES: C(=O)n1nnnn1
Rotational constants A, B, C (GHz): 9.28041, 2.25194, 1.8122
Dipole moment mu (Debye): 2.702
Isotropic polarizability alpha (Bohr^3): 42.91
HOMO energy (Hartree): -0.3256
LUMO energy (Hartree): -0.1158
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 598.0259
Zero-point vibrational energy (Hartree): 0.043303
Internal energy at 0 K (Hartree): -387.558484
Internal energy at 298.15 K (Hartree): -387.553265
Enthalpy at 298.15 K (Hartree): -387.552321
Free energy at 298.15 K (Hartree): -387.58781
Heat capacity at 298.15 K (cal/mol K): 17.092
Atomization energy at 0 K (kcal/mol): -770.301810495
Atomization energy at 298.15 K (kcal/mol): -774.135890485
Atomization enthalpy at 298.15 K (kcal/mol): -778.283097466
Atomization free energy at 298.15 K (kcal/mol): -716.332271441