Molecule SMILES: OC12CCC3C1C1C2N31
Rotational constants A, B, C (GHz): 2.61398, 2.30364, 1.60206
Dipole moment mu (Debye): 1.2453
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 871.0666
Zero-point vibrational energy (Hartree): 0.14989
Internal energy at 0 K (Hartree): -401.889555
Internal energy at 298.15 K (Hartree): -401.882879
Enthalpy at 298.15 K (Hartree): -401.881934
Free energy at 298.15 K (Hartree): -401.920133
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1764.087186286
Atomization energy at 298.15 K (kcal/mol): -1775.896278157
Atomization enthalpy at 298.15 K (kcal/mol): -1785.971562661
Atomization free energy at 298.15 K (kcal/mol): -1640.3976322781