Molecule SMILES: N#CC#CC#CC1CN1
Rotational constants A, B, C (GHz): 13.89442, 0.45223, 0.45208
Dipole moment mu (Debye): 5.0818
Isotropic polarizability alpha (Bohr^3): 106.66
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 2254.8704
Zero-point vibrational energy (Hartree): 0.089684
Internal energy at 0 K (Hartree): -378.407885
Internal energy at 298.15 K (Hartree): -378.399466
Enthalpy at 298.15 K (Hartree): -378.398522
Free energy at 298.15 K (Hartree): -378.442075
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1450.5918475031
Atomization energy at 298.15 K (kcal/mol): -1456.8644274671
Atomization enthalpy at 298.15 K (kcal/mol): -1463.975359455
Atomization free energy at 298.15 K (kcal/mol): -1362.544177186