Molecule SMILES: N#CC1C2CC1N=CO2
Rotational constants A, B, C (GHz): 4.02967, 1.33453, 1.24838
Dipole moment mu (Debye): 2.9398
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 990.9448
Zero-point vibrational energy (Hartree): 0.115566
Internal energy at 0 K (Hartree): -416.811253
Internal energy at 298.15 K (Hartree): -416.804575
Enthalpy at 298.15 K (Hartree): -416.80363
Free energy at 298.15 K (Hartree): -416.842342
Heat capacity at 298.15 K (cal/mol K): 26.081
Atomization energy at 0 K (kcal/mol): -1566.6904251381
Atomization energy at 298.15 K (kcal/mol): -1575.8319762501
Atomization enthalpy at 298.15 K (kcal/mol): -1584.128272739
Atomization free energy at 298.15 K (kcal/mol): -1463.069863968