Molecule SMILES: N#CC12CNC1CO2
Rotational constants A, B, C (GHz): 3.67138, 1.95659, 1.57255
Dipole moment mu (Debye): 3.9289
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 811.0674
Zero-point vibrational energy (Hartree): 0.108361
Internal energy at 0 K (Hartree): -378.675049
Internal energy at 298.15 K (Hartree): -378.668358
Enthalpy at 298.15 K (Hartree): -378.667414
Free energy at 298.15 K (Hartree): -378.706013
Heat capacity at 298.15 K (cal/mol K): 24.934
Atomization energy at 0 K (kcal/mol): -1385.06924025
Atomization energy at 298.15 K (kcal/mol): -1393.313453492
Atomization enthalpy at 298.15 K (kcal/mol): -1401.018008994
Atomization free energy at 298.15 K (kcal/mol): -1290.49735886