Molecule SMILES: N#CC1OCC11CCO1
Rotational constants A, B, C (GHz): 2.53622, 1.50756, 1.12051
Dipole moment mu (Debye): 3.8291
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1083.5637
Zero-point vibrational energy (Hartree): 0.124028
Internal energy at 0 K (Hartree): -437.851853
Internal energy at 298.15 K (Hartree): -437.843804
Enthalpy at 298.15 K (Hartree): -437.84286
Free energy at 298.15 K (Hartree): -437.885357
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1604.0956091191
Atomization energy at 298.15 K (kcal/mol): -1613.265398136
Atomization enthalpy at 298.15 K (kcal/mol): -1622.155318139
Atomization free energy at 298.15 K (kcal/mol): -1495.357084545