Molecule SMILES: C1C2C3CC(C4OC34)N12
Rotational constants A, B, C (GHz): 3.26769, 1.86005, 1.79138
Dipole moment mu (Debye): 1.3865
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 845.8751
Zero-point vibrational energy (Hartree): 0.151717
Internal energy at 0 K (Hartree): -401.891137
Internal energy at 298.15 K (Hartree): -401.885296
Enthalpy at 298.15 K (Hartree): -401.884351
Free energy at 298.15 K (Hartree): -401.920895
Heat capacity at 298.15 K (cal/mol K): 25.988
Atomization energy at 0 K (kcal/mol): -1765.0799055241
Atomization energy at 298.15 K (kcal/mol): -1777.4129674101
Atomization enthalpy at 298.15 K (kcal/mol): -1787.488251914
Atomization free energy at 298.15 K (kcal/mol): -1640.875794136