Molecule SMILES: O=C1N2CCC2C11CN1
Rotational constants A, B, C (GHz): 2.73169, 1.68024, 1.2424
Dipole moment mu (Debye): 2.9234
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1020.4597
Zero-point vibrational energy (Hartree): 0.137575
Internal energy at 0 K (Hartree): -417.964734
Internal energy at 298.15 K (Hartree): -417.957243
Enthalpy at 298.15 K (Hartree): -417.956299
Free energy at 298.15 K (Hartree): -417.996896
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1662.6585140531
Atomization energy at 298.15 K (kcal/mol): -1673.0670058361
Atomization enthalpy at 298.15 K (kcal/mol): -1682.549921844
Atomization free energy at 298.15 K (kcal/mol): -1546.340308268