Molecule SMILES: Cn1cnc(n1)OC=O
Rotational constants A, B, C (GHz): 6.96225, 0.87214, 0.78246
Dipole moment mu (Debye): 6.494
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1374.2121
Zero-point vibrational energy (Hartree): 0.101474
Internal energy at 0 K (Hartree): -470.047109
Internal energy at 298.15 K (Hartree): -470.038963
Enthalpy at 298.15 K (Hartree): -470.038019
Free energy at 298.15 K (Hartree): -470.081061
Heat capacity at 298.15 K (cal/mol K): 27.565
Atomization energy at 0 K (kcal/mol): -1429.412163735
Atomization energy at 298.15 K (kcal/mol): -1436.742723873
Atomization enthalpy at 298.15 K (kcal/mol): -1444.446651866
Atomization free energy at 298.15 K (kcal/mol): -1333.709511127