Molecule SMILES: N#CC1CCCCCO1
Rotational constants A, B, C (GHz): 2.96474, 1.18462, 0.91139
Dipole moment mu (Debye): 5.0619
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1290.8584
Zero-point vibrational energy (Hartree): 0.172823
Internal energy at 0 K (Hartree): -403.165415
Internal energy at 298.15 K (Hartree): -403.156807
Enthalpy at 298.15 K (Hartree): -403.155863
Free energy at 298.15 K (Hartree): -403.199064
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1936.849199112
Atomization energy at 298.15 K (kcal/mol): -1949.2230490831
Atomization enthalpy at 298.15 K (kcal/mol): -1960.484953106
Atomization free energy at 298.15 K (kcal/mol): -1801.7157634711