Molecule SMILES: N#CCC12CCC1CO2
Rotational constants A, B, C (GHz): 3.3601, 1.19933, 1.05596
Dipole moment mu (Debye): 5.2996
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1171.1468
Zero-point vibrational energy (Hartree): 0.147978
Internal energy at 0 K (Hartree): -401.931946
Internal energy at 298.15 K (Hartree): -401.923748
Enthalpy at 298.15 K (Hartree): -401.922804
Free energy at 298.15 K (Hartree): -401.965425
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1790.687920305
Atomization energy at 298.15 K (kcal/mol): -1801.541943478
Atomization enthalpy at 298.15 K (kcal/mol): -1811.617855491
Atomization free energy at 298.15 K (kcal/mol): -1668.818769906