Molecule SMILES: N#CC12CNC3C1OC23
Rotational constants A, B, C (GHz): 3.06417, 1.74901, 1.27863
Dipole moment mu (Debye): 4.7001
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 942.9609
Zero-point vibrational energy (Hartree): 0.114583
Internal energy at 0 K (Hartree): -416.742267
Internal energy at 298.15 K (Hartree): -416.735604
Enthalpy at 298.15 K (Hartree): -416.73466
Free energy at 298.15 K (Hartree): -416.77329
Heat capacity at 298.15 K (cal/mol K): 26.436
Atomization energy at 0 K (kcal/mol): -1523.401089264
Atomization energy at 298.15 K (kcal/mol): -1532.5520530111
Atomization enthalpy at 298.15 K (kcal/mol): -1540.848977009
Atomization free energy at 298.15 K (kcal/mol): -1419.7391125