Molecule SMILES: OC1C2CC2N2CC12
Rotational constants A, B, C (GHz): 2.947, 2.66968, 1.86047
Dipole moment mu (Debye): 1.1836
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 763.3422
Zero-point vibrational energy (Hartree): 0.144095
Internal energy at 0 K (Hartree): -363.80998
Internal energy at 298.15 K (Hartree): -363.803427
Enthalpy at 298.15 K (Hartree): -363.802483
Free energy at 298.15 K (Hartree): -363.840294
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1618.001208559
Atomization energy at 298.15 K (kcal/mol): -1628.9983037841
Atomization enthalpy at 298.15 K (kcal/mol): -1638.481847301
Atomization free energy at 298.15 K (kcal/mol): -1503.2731105801