Molecule SMILES: CC1OCC11C2CN1C2
Rotational constants A, B, C (GHz): 3.02909, 1.55139, 1.22967
Dipole moment mu (Debye): 2.4434
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1069.0078
Zero-point vibrational energy (Hartree): 0.171587
Internal energy at 0 K (Hartree): -403.048013
Internal energy at 298.15 K (Hartree): -403.040168
Enthalpy at 298.15 K (Hartree): -403.039224
Free energy at 298.15 K (Hartree): -403.080342
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1863.1783874941
Atomization energy at 298.15 K (kcal/mol): -1876.031026832
Atomization enthalpy at 298.15 K (kcal/mol): -1887.292930855
Atomization free energy at 298.15 K (kcal/mol): -1727.216639973