Molecule SMILES: Cn1cnc(n1)CO
Rotational constants A, B, C (GHz): 6.57941, 1.29113, 1.11391
Dipole moment mu (Debye): 4.6057
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1038.9481
Zero-point vibrational energy (Hartree): 0.120426
Internal energy at 0 K (Hartree): -396.002115
Internal energy at 298.15 K (Hartree): -395.994361
Enthalpy at 298.15 K (Hartree): -395.993417
Free energy at 298.15 K (Hartree): -396.035032
Heat capacity at 298.15 K (cal/mol K): 26.837
Atomization energy at 0 K (kcal/mol): -1441.359307586
Atomization energy at 298.15 K (kcal/mol): -1449.8244039961
Atomization enthalpy at 298.15 K (kcal/mol): -1458.121955503
Atomization free energy at 298.15 K (kcal/mol): -1341.019363468