Molecule SMILES: N#CC12C3C4OC1C4N23
Rotational constants A, B, C (GHz): 4.13199, 1.53532, 1.38935
Dipole moment mu (Debye): 4.3236
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 889.7402
Zero-point vibrational energy (Hartree): 0.090753
Internal energy at 0 K (Hartree): -415.513786
Internal energy at 298.15 K (Hartree): -415.50784
Enthalpy at 298.15 K (Hartree): -415.506896
Free energy at 298.15 K (Hartree): -415.544216
Heat capacity at 298.15 K (cal/mol K): 23.579
Atomization energy at 0 K (kcal/mol): -1380.369825349
Atomization energy at 298.15 K (kcal/mol): -1388.193607561
Atomization enthalpy at 298.15 K (kcal/mol): -1395.304539549
Atomization free energy at 298.15 K (kcal/mol): -1289.70669752