Molecule SMILES: N#CC12OCC3CC1C23
Rotational constants A, B, C (GHz): 3.63265, 1.52213, 1.2815
Dipole moment mu (Debye): 5.2432
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 977.3001
Zero-point vibrational energy (Hartree): 0.126359
Internal energy at 0 K (Hartree): -400.72769
Internal energy at 298.15 K (Hartree): -400.720955
Enthalpy at 298.15 K (Hartree): -400.720011
Free energy at 298.15 K (Hartree): -400.758732
Heat capacity at 298.15 K (cal/mol K): 26.904
Atomization energy at 0 K (kcal/mol): -1662.858061915
Atomization energy at 298.15 K (kcal/mol): -1672.853025267
Atomization enthalpy at 298.15 K (kcal/mol): -1681.74294527
Atomization free energy at 298.15 K (kcal/mol): -1552.830633855