Molecule SMILES: N#CC12OC3C4C1N4C23
Rotational constants A, B, C (GHz): 4.0661, 1.6204, 1.41968
Dipole moment mu (Debye): 3.7925
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 869.8143
Zero-point vibrational energy (Hartree): 0.090423
Internal energy at 0 K (Hartree): -415.51003
Internal energy at 298.15 K (Hartree): -415.504071
Enthalpy at 298.15 K (Hartree): -415.503127
Free energy at 298.15 K (Hartree): -415.540408
Heat capacity at 298.15 K (cal/mol K): 23.769
Atomization energy at 0 K (kcal/mol): -1378.012901545
Atomization energy at 298.15 K (kcal/mol): -1385.82852614
Atomization enthalpy at 298.15 K (kcal/mol): -1392.939458128
Atomization free energy at 298.15 K (kcal/mol): -1287.317143248