Molecule SMILES: O=C1CNC11C2CC1N2
Rotational constants A, B, C (GHz): 3.09886, 1.61599, 1.21787
Dipole moment mu (Debye): 2.1891
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1012.4383
Zero-point vibrational energy (Hartree): 0.137271
Internal energy at 0 K (Hartree): -417.920109
Internal energy at 298.15 K (Hartree): -417.912828
Enthalpy at 298.15 K (Hartree): -417.911883
Free energy at 298.15 K (Hartree): -417.952039
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1634.6559249281
Atomization energy at 298.15 K (kcal/mol): -1645.196193601
Atomization enthalpy at 298.15 K (kcal/mol): -1654.6784821
Atomization free energy at 298.15 K (kcal/mol): -1518.1921370551