Molecule SMILES: OC1CNC11COC1
Rotational constants A, B, C (GHz): 3.55275, 1.77195, 1.47555
Dipole moment mu (Debye): 2.4912
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 889.0445
Zero-point vibrational energy (Hartree): 0.142577
Internal energy at 0 K (Hartree): -400.941503
Internal energy at 298.15 K (Hartree): -400.933965
Enthalpy at 298.15 K (Hartree): -400.933021
Free energy at 298.15 K (Hartree): -400.973614
Heat capacity at 298.15 K (cal/mol K): 28.12
Atomization energy at 0 K (kcal/mol): -1563.857222003
Atomization energy at 298.15 K (kcal/mol): -1574.2355933541
Atomization enthalpy at 298.15 K (kcal/mol): -1583.719136871
Atomization free energy at 298.15 K (kcal/mol): -1450.000734025