Molecule SMILES: C1CC23OC2CC2C3N12
Rotational constants A, B, C (GHz): 2.6265, 2.26832, 1.64535
Dipole moment mu (Debye): 1.3888
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 865.449
Zero-point vibrational energy (Hartree): 0.150705
Internal energy at 0 K (Hartree): -401.89105
Internal energy at 298.15 K (Hartree): -401.884787
Enthalpy at 298.15 K (Hartree): -401.883843
Free energy at 298.15 K (Hartree): -401.92125
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1765.0253122411
Atomization energy at 298.15 K (kcal/mol): -1777.0935653291
Atomization enthalpy at 298.15 K (kcal/mol): -1787.169477342
Atomization free energy at 298.15 K (kcal/mol): -1641.098559831