Molecule SMILES: O=C1CN=CN2CCC12
Rotational constants A, B, C (GHz): 2.46472, 1.95351, 1.19153
Dipole moment mu (Debye): 3.2556
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1013.5356
Zero-point vibrational energy (Hartree): 0.138062
Internal energy at 0 K (Hartree): -418.012153
Internal energy at 298.15 K (Hartree): -418.004685
Enthalpy at 298.15 K (Hartree): -418.003741
Free energy at 298.15 K (Hartree): -418.044738
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1692.414363324
Atomization energy at 298.15 K (kcal/mol): -1702.837287814
Atomization enthalpy at 298.15 K (kcal/mol): -1712.320203822
Atomization free energy at 298.15 K (kcal/mol): -1576.361593846