Molecule SMILES: O=C1N2CC2CC2CN12
Rotational constants A, B, C (GHz): 2.67334, 2.04454, 1.33925
Dipole moment mu (Debye): 4.5847
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 942.7085
Zero-point vibrational energy (Hartree): 0.138944
Internal energy at 0 K (Hartree): -417.994445
Internal energy at 298.15 K (Hartree): -417.987644
Enthalpy at 298.15 K (Hartree): -417.9867
Free energy at 298.15 K (Hartree): -418.025461
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1681.302433952
Atomization energy at 298.15 K (kcal/mol): -1692.1439069451
Atomization enthalpy at 298.15 K (kcal/mol): -1701.626822953
Atomization free energy at 298.15 K (kcal/mol): -1564.265102853