Molecule SMILES: O=CN1CC1C1CN1
Rotational constants A, B, C (GHz): 4.56777, 1.24814, 1.10204
Dipole moment mu (Debye): 3.3681
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1070.3378
Zero-point vibrational energy (Hartree): 0.130704
Internal energy at 0 K (Hartree): -379.878697
Internal energy at 298.15 K (Hartree): -379.871023
Enthalpy at 298.15 K (Hartree): -379.870079
Free energy at 298.15 K (Hartree): -379.911414
Heat capacity at 298.15 K (cal/mol K): 27.395
Atomization energy at 0 K (kcal/mol): -1512.517573168
Atomization energy at 298.15 K (kcal/mol): -1521.922050551
Atomization enthalpy at 298.15 K (kcal/mol): -1530.812598063
Atomization free energy at 298.15 K (kcal/mol): -1405.674753283