Molecule SMILES: N#CC1COCCCO1
Rotational constants A, B, C (GHz): 3.28462, 1.17784, 0.94257
Dipole moment mu (Debye): 4.6007
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1229.3473
Zero-point vibrational energy (Hartree): 0.148815
Internal energy at 0 K (Hartree): -439.083597
Internal energy at 298.15 K (Hartree): -439.075299
Enthalpy at 298.15 K (Hartree): -439.074355
Free energy at 298.15 K (Hartree): -439.116781
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1749.174434901
Atomization energy at 298.15 K (kcal/mol): -1759.965079665
Atomization enthalpy at 298.15 K (kcal/mol): -1770.040991678
Atomization free energy at 298.15 K (kcal/mol): -1626.864145675