Molecule SMILES: OC1CC2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.3461, 1.76739, 1.57077
Dipole moment mu (Debye): 1.6695
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 894.0509
Zero-point vibrational energy (Hartree): 0.150502
Internal energy at 0 K (Hartree): -401.886882
Internal energy at 298.15 K (Hartree): -401.88032
Enthalpy at 298.15 K (Hartree): -401.879376
Free energy at 298.15 K (Hartree): -401.917732
Heat capacity at 298.15 K (cal/mol K): 27.411
Atomization energy at 0 K (kcal/mol): -1762.4098547291
Atomization energy at 298.15 K (kcal/mol): -1774.290482626
Atomization enthalpy at 298.15 K (kcal/mol): -1784.366394639
Atomization free energy at 298.15 K (kcal/mol): -1638.8909831691