Molecule SMILES: N=C1CCC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.49501, 1.22942, 1.08268
Dipole moment mu (Debye): 2.5424
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1158.7567
Zero-point vibrational energy (Hartree): 0.161908
Internal energy at 0 K (Hartree): -419.198409
Internal energy at 298.15 K (Hartree): -419.190477
Enthalpy at 298.15 K (Hartree): -419.189532
Free energy at 298.15 K (Hartree): -419.231782
Heat capacity at 298.15 K (cal/mol K): 30.728
Atomization energy at 0 K (kcal/mol): -1808.9490597141
Atomization energy at 298.15 K (kcal/mol): -1820.857925516
Atomization enthalpy at 298.15 K (kcal/mol): -1831.526206025
Atomization free energy at 298.15 K (kcal/mol): -1680.0198055561