Molecule SMILES: Cn1cnc(c1CO)N
Rotational constants A, B, C (GHz): 2.15896, 1.64931, 0.99601
Dipole moment mu (Debye): 1.6957
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1180.2392
Zero-point vibrational energy (Hartree): 0.148984
Internal energy at 0 K (Hartree): -435.296856
Internal energy at 298.15 K (Hartree): -435.28757
Enthalpy at 298.15 K (Hartree): -435.286626
Free energy at 298.15 K (Hartree): -435.330824
Heat capacity at 298.15 K (cal/mol K): 33.78
Atomization energy at 0 K (kcal/mol): -1722.121266893
Atomization energy at 298.15 K (kcal/mol): -1732.291305256
Atomization enthalpy at 298.15 K (kcal/mol): -1742.367217269
Atomization free energy at 298.15 K (kcal/mol): -1599.942754557