Molecule SMILES: N#CC12CCC1N=CO2
Rotational constants A, B, C (GHz): 2.70762, 1.69431, 1.34015
Dipole moment mu (Debye): 3.2838
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 959.8682
Zero-point vibrational energy (Hartree): 0.114324
Internal energy at 0 K (Hartree): -416.820457
Internal energy at 298.15 K (Hartree): -416.813308
Enthalpy at 298.15 K (Hartree): -416.812364
Free energy at 298.15 K (Hartree): -416.85242
Heat capacity at 298.15 K (cal/mol K): 26.964
Atomization energy at 0 K (kcal/mol): -1572.466017974
Atomization energy at 298.15 K (kcal/mol): -1581.3120123471
Atomization enthalpy at 298.15 K (kcal/mol): -1589.608936345
Atomization free energy at 298.15 K (kcal/mol): -1469.39389967