Molecule SMILES: OC12CCC3C4C1N4C23
Rotational constants A, B, C (GHz): 2.57602, 2.31715, 1.57377
Dipole moment mu (Debye): 2.9604
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 878.2873
Zero-point vibrational energy (Hartree): 0.15013
Internal energy at 0 K (Hartree): -401.895341
Internal energy at 298.15 K (Hartree): -401.888699
Enthalpy at 298.15 K (Hartree): -401.887754
Free energy at 298.15 K (Hartree): -401.925928
Heat capacity at 298.15 K (cal/mol K): 27.955
Atomization energy at 0 K (kcal/mol): -1767.71795336
Atomization energy at 298.15 K (kcal/mol): -1779.548380537
Atomization enthalpy at 298.15 K (kcal/mol): -1789.623665041
Atomization free energy at 298.15 K (kcal/mol): -1644.0340469331