Molecule SMILES: C1C2C3OC4CC3C4N12
Rotational constants A, B, C (GHz): 3.6348, 1.86775, 1.7825
Dipole moment mu (Debye): 1.056
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 841.126
Zero-point vibrational energy (Hartree): 0.151712
Internal energy at 0 K (Hartree): -401.890397
Internal energy at 298.15 K (Hartree): -401.884684
Enthalpy at 298.15 K (Hartree): -401.88374
Free energy at 298.15 K (Hartree): -401.920055
Heat capacity at 298.15 K (cal/mol K): 25.486
Atomization energy at 0 K (kcal/mol): -1764.6155488641
Atomization energy at 298.15 K (kcal/mol): -1777.028931902
Atomization enthalpy at 298.15 K (kcal/mol): -1787.104843915
Atomization free energy at 298.15 K (kcal/mol): -1640.348686576